AW54002
804-30-8 | Fursultiamine
Manufacturer: A2B Chem
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CatalogNumber
AW54002
ChemicalName
Fursultiamine
CasNumber
804-30-8
MolecularFormula
C17H26N4O3S2
MolecularWeight
398.5433
MdlNumber
MFCD00867383
Smiles
OCC/C(=C(N(Cc1cnc(nc1N)C)C=O)/C)/SSCC1CCCO1
Complexity
481
Covalently-bondedUnitCount
1
DefinedBondStereocenterCount
1
HeavyAtomCount
26
HydrogenBondAcceptorCount
8
HydrogenBondDonorCount
2
RotatableBondCount
9
UndefinedAtomStereocenterCount
1
Xlogp3
0.6
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CatalogNumber: AW54002
ChemicalName: Fursultiamine
CasNumber: 804-30-8
MolecularFormula: C17H26N4O3S2
MolecularWeight: 398.5433
MdlNumber: MFCD00867383
Smiles: OCC/C(=C(N(Cc1cnc(nc1N)C)C=O)/C)/SSCC1CCCO1
Complexity: 481
Covalently-bondedUnitCount: 1
DefinedBondStereocenterCount: 1
HeavyAtomCount: 26
HydrogenBondAcceptorCount: 8
HydrogenBondDonorCount: 2
RotatableBondCount: 9
UndefinedAtomStereocenterCount: 1
Xlogp3: 0.6
CatalogNumber:
AW54002
ChemicalName:
Fursultiamine
CasNumber:
804-30-8
MolecularFormula:
C17H26N4O3S2
MolecularWeight:
398.5433
MdlNumber:
MFCD00867383
Smiles:
OCC/C(=C(N(Cc1cnc(nc1N)C)C=O)/C)/SSCC1CCCO1
Complexity:
481
Covalently-bondedUnitCount:
1
DefinedBondStereocenterCount:
1
HeavyAtomCount:
26
HydrogenBondAcceptorCount:
8
HydrogenBondDonorCount:
2
RotatableBondCount:
9
UndefinedAtomStereocenterCount:
1
Xlogp3:
0.6
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: Clc1cccc(c1Cl)N1C([2H])([2H])C([2H])([2H])N(C(C1([2H])[2H])([2H])[2H])CCCCOc1ccc2c(c1)[nH]c(=O)cc2.Cl
Complexity: __
Covalently-bondedUnitCount: __
DefinedBondStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
UndefinedAtomStereocenterCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
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CasNumber:
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MolecularFormula:
__
MolecularWeight:
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MdlNumber:
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Smiles:
Clc1cccc(c1Cl)N1C([2H])([2H])C([2H])([2H])N(C(C1([2H])[2H])([2H])[2H])CCCCOc1ccc2c(c1)[nH]c(=O)cc2.Cl
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedBondStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
UndefinedAtomStereocenterCount:
__
Xlogp3:
__
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Smiles: CCCCCc1ccc(cc1)c1oc2c(c1)cn(c(=O)n2)[C@H]1C[C@@H]([C@H](O1)COC(=O)[C@H](C(C)C)N)O
Complexity: __
Covalently-bondedUnitCount: __
DefinedBondStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
UndefinedAtomStereocenterCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
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CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
CCCCCc1ccc(cc1)c1oc2c(c1)cn(c(=O)n2)[C@H]1C[C@@H]([C@H](O1)COC(=O)[C@H](C(C)C)N)O
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedBondStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
UndefinedAtomStereocenterCount:
__
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: O=c1ccnc([nH]1)SCCCN1CCN(CC1)c1cc(nc(n1)C(C)(C)C)C(F)(F)F
Complexity: __
Covalently-bondedUnitCount: __
DefinedBondStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
UndefinedAtomStereocenterCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
O=c1ccnc([nH]1)SCCCN1CCN(CC1)c1cc(nc(n1)C(C)(C)C)C(F)(F)F
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedBondStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
UndefinedAtomStereocenterCount:
__
Xlogp3:
__