3-(2-cyclopropyl-5,6-dimethylbenzimidazol-1-yl)propanethioamide

C15H19N3S — CID 82149848

IUPAC3-(2-cyclopropyl-5,6-dimethylbenzimidazol-1-yl)propanethioamide
SMILESCc1cc2nc(C3CC3)n(CCC(N)=S)c2cc1C
InChIInChI=1S/C15H19N3S/c1-9-7-12-13(8-10(9)2)18(6-5-14(16)19)15(17-12)11-3-4-11/h7-8,11H,3-6H2,1-2H3,(H2,16,19)
InChIKeyJQSOBMOKUCHVIN-UHFFFAOYSA-N
MW273.40 g/mol
LogP3.21
Rot. Bonds4

About 3-(2-cyclopropyl-5,6-dimethylbenzimidazol-1-yl)propanethioamide

3-(2-cyclopropyl-5,6-dimethylbenzimidazol-1-yl)propanethioamide (PubChem CID 82149848) has the molecular formula C15H19N3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 3-(2-cyclopropyl-5,6-dimethylbenzimidazol-1-yl)propanethioamide.

Molecular Properties

Compound Name3-(2-cyclopropyl-5,6-dimethylbenzimidazol-1-yl)propanethioamide
PubChem CID82149848
Molecular FormulaC15H19N3S
Molecular Weight273.40 g/mol
Exact Mass273.13
IUPAC Name3-(2-cyclopropyl-5,6-dimethylbenzimidazol-1-yl)propanethioamide
SMILESCc1cc2nc(C3CC3)n(CCC(N)=S)c2cc1C
InChIInChI=1S/C15H19N3S/c1-9-7-12-13(8-10(9)2)18(6-5-14(16)19)15(17-12)11-3-4-11/h7-8,11H,3-6H2,1-2H3,(H2,16,19)
InChIKeyJQSOBMOKUCHVIN-UHFFFAOYSA-N
XLogP3.21
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-cyclopropyl-5,6-dimethylbenzimidazol-1-yl)butanenitrile
CID 82150457
3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanethioamide
CID 82149852
3-(2-cyclohexyl-5,6-dimethylbenzimidazol-1-yl)propan-1-ol
CID 82149547
3-(5,6-dimethyl-2-thiophen-2-ylbenzimidazol-1-yl)propanethioamide
CID 94756528
3-(5-amino-2-cyclopropylbenzimidazol-1-yl)propanamide
CID 62507866
4-(5-amino-2-cyclopropylbenzimidazol-1-yl)butanamide
CID 62508536
2-cyclobutyl-5,6-dimethyl-1-(piperidin-3-ylmethyl)benzimidazole
CID 82149774
ethyl 4-(5-amino-2-cyclopropylbenzimidazol-1-yl)butanoate
CID 64577977
2-(5-amino-2-cyclopropylbenzimidazol-1-yl)ethyl carbamate
CID 83215207
3-(5,6-difluoro-2-propylbenzimidazol-1-yl)propanethioamide
CID 82149890
2-cyclopropyl-1-(2-methylsulfanylethyl)benzimidazol-5-amine
CID 63958490
3-(2-cyclohexyl-5,6-dimethoxybenzimidazol-1-yl)propan-1-ol
CID 94756206

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropyl-5,6-dimethylbenzimidazol-1-yl)propanethioamide?
The IUPAC name of 3-(2-cyclopropyl-5,6-dimethylbenzimidazol-1-yl)propanethioamide (CID 82149848) is 3-(2-cyclopropyl-5,6-dimethylbenzimidazol-1-yl)propanethioamide.
What is the SMILES notation for 3-(2-cyclopropyl-5,6-dimethylbenzimidazol-1-yl)propanethioamide?
The canonical SMILES for 3-(2-cyclopropyl-5,6-dimethylbenzimidazol-1-yl)propanethioamide is Cc1cc2nc(C3CC3)n(CCC(N)=S)c2cc1C.
What is the InChIKey of 3-(2-cyclopropyl-5,6-dimethylbenzimidazol-1-yl)propanethioamide?
The InChIKey is JQSOBMOKUCHVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c1-9-7-12-13(8-10(9)2)18(6-5-14(16)19)15(17-12)11-3-4-11/h7-8,11H,3-6H2,1-2H3,(H2,16,19).
What are the key properties of 3-(2-cyclopropyl-5,6-dimethylbenzimidazol-1-yl)propanethioamide?
3-(2-cyclopropyl-5,6-dimethylbenzimidazol-1-yl)propanethioamide has a molecular weight of 273.40 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropyl-5,6-dimethylbenzimidazol-1-yl)propanethioamide is sourced from PubChem (CID 82149848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).