3-(5,6-dimethyl-2-thiophen-2-ylbenzimidazol-1-yl)propanethioamide

C16H17N3S2 — CID 94756528

IUPAC3-(5,6-dimethyl-2-thiophen-2-ylbenzimidazol-1-yl)propanethioamide
SMILESCc1cc2nc(-c3cccs3)n(CCC(N)=S)c2cc1C
InChIInChI=1S/C16H17N3S2/c1-10-8-12-13(9-11(10)2)19(6-5-15(17)20)16(18-12)14-4-3-7-21-14/h3-4,7-9H,5-6H2,1-2H3,(H2,17,20)
InChIKeyLNOPAHSTDNBMNF-UHFFFAOYSA-N
MW315.47 g/mol
LogP4.06
Rot. Bonds4

About 3-(5,6-dimethyl-2-thiophen-2-ylbenzimidazol-1-yl)propanethioamide

3-(5,6-dimethyl-2-thiophen-2-ylbenzimidazol-1-yl)propanethioamide (PubChem CID 94756528) has the molecular formula C16H17N3S2 and a molecular weight of 315.47 g/mol. Its IUPAC name is 3-(5,6-dimethyl-2-thiophen-2-ylbenzimidazol-1-yl)propanethioamide.

Molecular Properties

Compound Name3-(5,6-dimethyl-2-thiophen-2-ylbenzimidazol-1-yl)propanethioamide
PubChem CID94756528
Molecular FormulaC16H17N3S2
Molecular Weight315.47 g/mol
Exact Mass315.09
IUPAC Name3-(5,6-dimethyl-2-thiophen-2-ylbenzimidazol-1-yl)propanethioamide
SMILESCc1cc2nc(-c3cccs3)n(CCC(N)=S)c2cc1C
InChIInChI=1S/C16H17N3S2/c1-10-8-12-13(9-11(10)2)19(6-5-15(17)20)16(18-12)14-4-3-7-21-14/h3-4,7-9H,5-6H2,1-2H3,(H2,17,20)
InChIKeyLNOPAHSTDNBMNF-UHFFFAOYSA-N
XLogP4.06
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.47
LogP ≤ 54.06
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

3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanethioamide
CID 82149852
3-(5,6-dimethyl-2-thiophen-2-ylbenzimidazol-1-yl)-2-methylpropanenitrile
CID 82145169
3-(2-cyclopropyl-5,6-dimethylbenzimidazol-1-yl)propanethioamide
CID 82149848
3-(5,6-difluoro-2-thiophen-2-ylbenzimidazol-1-yl)propan-1-amine
CID 82146177
2-[5,6-dimethyl-2-(thiophen-2-ylmethyl)benzimidazol-1-yl]ethanamine
CID 82145244
3-[6-methyl-2-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-3-yl]propanethioamide
CID 94757870
1-methyl-2-thiophen-2-ylbenzimidazol-5-amine
CID 615219
3-(2-pyridin-4-ylbenzimidazol-1-yl)propanethioamide
CID 82149829
2-(5-chloro-2-thiophen-2-ylbenzimidazol-1-yl)-N,N-diethylethanamine
CID 46309439
2-[5,6-dimethyl-2-(thiophen-2-ylmethyl)benzimidazol-1-yl]acetonitrile
CID 39157935
3-(5,6-dimethyl-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid
CID 82145292
3-[2-(3-aminophenyl)benzimidazol-1-yl]propanethioamide
CID 82149839

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethyl-2-thiophen-2-ylbenzimidazol-1-yl)propanethioamide?
The IUPAC name of 3-(5,6-dimethyl-2-thiophen-2-ylbenzimidazol-1-yl)propanethioamide (CID 94756528) is 3-(5,6-dimethyl-2-thiophen-2-ylbenzimidazol-1-yl)propanethioamide.
What is the SMILES notation for 3-(5,6-dimethyl-2-thiophen-2-ylbenzimidazol-1-yl)propanethioamide?
The canonical SMILES for 3-(5,6-dimethyl-2-thiophen-2-ylbenzimidazol-1-yl)propanethioamide is Cc1cc2nc(-c3cccs3)n(CCC(N)=S)c2cc1C.
What is the InChIKey of 3-(5,6-dimethyl-2-thiophen-2-ylbenzimidazol-1-yl)propanethioamide?
The InChIKey is LNOPAHSTDNBMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S2/c1-10-8-12-13(9-11(10)2)19(6-5-15(17)20)16(18-12)14-4-3-7-21-14/h3-4,7-9H,5-6H2,1-2H3,(H2,17,20).
What are the key properties of 3-(5,6-dimethyl-2-thiophen-2-ylbenzimidazol-1-yl)propanethioamide?
3-(5,6-dimethyl-2-thiophen-2-ylbenzimidazol-1-yl)propanethioamide has a molecular weight of 315.47 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethyl-2-thiophen-2-ylbenzimidazol-1-yl)propanethioamide is sourced from PubChem (CID 94756528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).