2-methyl-3-(1,5,6-trimethylbenzimidazol-2-yl)sulfanylpropanethioamide

C14H19N3S2 — CID 84617075

IUPAC2-methyl-3-(1,5,6-trimethylbenzimidazol-2-yl)sulfanylpropanethioamide
SMILESCc1cc2nc(SCC(C)C(N)=S)n(C)c2cc1C
InChIInChI=1S/C14H19N3S2/c1-8-5-11-12(6-9(8)2)17(4)14(16-11)19-7-10(3)13(15)18/h5-6,10H,7H2,1-4H3,(H2,15,18)
InChIKeyADPDCCGTHATOSE-UHFFFAOYSA-N
MW293.46 g/mol
LogP3.20
Rot. Bonds4

About 2-methyl-3-(1,5,6-trimethylbenzimidazol-2-yl)sulfanylpropanethioamide

2-methyl-3-(1,5,6-trimethylbenzimidazol-2-yl)sulfanylpropanethioamide (PubChem CID 84617075) has the molecular formula C14H19N3S2 and a molecular weight of 293.46 g/mol. Its IUPAC name is 2-methyl-3-(1,5,6-trimethylbenzimidazol-2-yl)sulfanylpropanethioamide.

Molecular Properties

Compound Name2-methyl-3-(1,5,6-trimethylbenzimidazol-2-yl)sulfanylpropanethioamide
PubChem CID84617075
Molecular FormulaC14H19N3S2
Molecular Weight293.46 g/mol
Exact Mass293.10
IUPAC Name2-methyl-3-(1,5,6-trimethylbenzimidazol-2-yl)sulfanylpropanethioamide
SMILESCc1cc2nc(SCC(C)C(N)=S)n(C)c2cc1C
InChIInChI=1S/C14H19N3S2/c1-8-5-11-12(6-9(8)2)17(4)14(16-11)19-7-10(3)13(15)18/h5-6,10H,7H2,1-4H3,(H2,15,18)
InChIKeyADPDCCGTHATOSE-UHFFFAOYSA-N
XLogP3.20
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N,N-di(propan-2-yl)-2-(1,5,6-trimethylbenzimidazol-2-yl)sulfanylacetamide
CID 171443105
2-(1,5,6-trimethylbenzimidazol-2-yl)sulfanylpropan-1-amine
CID 84617059
3-(2-tert-butyl-5,6-dimethylbenzimidazol-1-yl)-2-methylpropanethioamide
CID 82150327
1-(5,6-dimethoxy-1-methylbenzimidazol-2-yl)sulfanylbutan-2-amine
CID 84617088
1-(5,6-dimethyl-2-propylsulfanylbenzimidazol-1-yl)propan-2-ol
CID 4092386
N-[(1,5,6-trimethylbenzimidazol-2-yl)methyl]ethanamine
CID 46785621
2-(5-fluoro-1,6-dimethylbenzimidazol-2-yl)sulfanylacetic acid
CID 103592548
4,6,7-trimethyl-3-oxoquinoxaline-2-carboxamide
CID 175952260
3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanethioamide
CID 84617352
1,5,6-trimethylbenzimidazol-2-amine;hydrochloride
CID 72710310
3-(5,6-difluoro-1-methylbenzimidazol-2-yl)sulfanylpropanimidamide
CID 84617130
N,1,3,6,7-pentamethylquinoxalin-2-imine
CID 142206053

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1,5,6-trimethylbenzimidazol-2-yl)sulfanylpropanethioamide?
The IUPAC name of 2-methyl-3-(1,5,6-trimethylbenzimidazol-2-yl)sulfanylpropanethioamide (CID 84617075) is 2-methyl-3-(1,5,6-trimethylbenzimidazol-2-yl)sulfanylpropanethioamide.
What is the SMILES notation for 2-methyl-3-(1,5,6-trimethylbenzimidazol-2-yl)sulfanylpropanethioamide?
The canonical SMILES for 2-methyl-3-(1,5,6-trimethylbenzimidazol-2-yl)sulfanylpropanethioamide is Cc1cc2nc(SCC(C)C(N)=S)n(C)c2cc1C.
What is the InChIKey of 2-methyl-3-(1,5,6-trimethylbenzimidazol-2-yl)sulfanylpropanethioamide?
The InChIKey is ADPDCCGTHATOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S2/c1-8-5-11-12(6-9(8)2)17(4)14(16-11)19-7-10(3)13(15)18/h5-6,10H,7H2,1-4H3,(H2,15,18).
What are the key properties of 2-methyl-3-(1,5,6-trimethylbenzimidazol-2-yl)sulfanylpropanethioamide?
2-methyl-3-(1,5,6-trimethylbenzimidazol-2-yl)sulfanylpropanethioamide has a molecular weight of 293.46 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1,5,6-trimethylbenzimidazol-2-yl)sulfanylpropanethioamide is sourced from PubChem (CID 84617075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).