3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanethioamide

C19H21N3S — CID 82149852

IUPAC3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanethioamide
SMILESCc1ccc(-c2nc3cc(C)c(C)cc3n2CCC(N)=S)cc1
InChIInChI=1S/C19H21N3S/c1-12-4-6-15(7-5-12)19-21-16-10-13(2)14(3)11-17(16)22(19)9-8-18(20)23/h4-7,10-11H,8-9H2,1-3H3,(H2,20,23)
InChIKeyOKHICAFORNHVRA-UHFFFAOYSA-N
MW323.47 g/mol
LogP4.30
Rot. Bonds4

About 3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanethioamide

3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanethioamide (PubChem CID 82149852) has the molecular formula C19H21N3S and a molecular weight of 323.47 g/mol. Its IUPAC name is 3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanethioamide.

Molecular Properties

Compound Name3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanethioamide
PubChem CID82149852
Molecular FormulaC19H21N3S
Molecular Weight323.47 g/mol
Exact Mass323.15
IUPAC Name3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanethioamide
SMILESCc1ccc(-c2nc3cc(C)c(C)cc3n2CCC(N)=S)cc1
InChIInChI=1S/C19H21N3S/c1-12-4-6-15(7-5-12)19-21-16-10-13(2)14(3)11-17(16)22(19)9-8-18(20)23/h4-7,10-11H,8-9H2,1-3H3,(H2,20,23)
InChIKeyOKHICAFORNHVRA-UHFFFAOYSA-N
XLogP4.30
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 54.30
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

3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanoic acid
CID 94747971
3-(5,6-dimethyl-2-thiophen-2-ylbenzimidazol-1-yl)propanethioamide
CID 94756528
3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanenitrile
CID 82145204
4-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]butanenitrile
CID 82150464
3-(2-cyclopropyl-5,6-dimethylbenzimidazol-1-yl)propanethioamide
CID 82149848
5,6-dimethyl-2-(4-methylphenyl)-1-[(4-methylphenyl)methyl]benzimidazole
CID 25128386
2-[5,6-dimethoxy-2-(4-methylphenyl)benzimidazol-1-yl]ethanethioamide
CID 39158035
3-[2-(4-fluorophenyl)-5,6-dimethylbenzimidazol-1-yl]propanoic acid
CID 94748004
2-[2-(4-chlorophenyl)-5,6-dimethylbenzimidazol-1-yl]ethanamine
CID 82145276
2-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]acetic acid
CID 82145200
3-[2-(4-methoxyphenyl)benzimidazol-1-yl]propanethioamide
CID 94756512
3-(5,6-dimethyl-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid
CID 82145292

Frequently Asked Questions

What is the IUPAC name of 3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanethioamide?
The IUPAC name of 3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanethioamide (CID 82149852) is 3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanethioamide.
What is the SMILES notation for 3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanethioamide?
The canonical SMILES for 3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanethioamide is Cc1ccc(-c2nc3cc(C)c(C)cc3n2CCC(N)=S)cc1.
What is the InChIKey of 3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanethioamide?
The InChIKey is OKHICAFORNHVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3S/c1-12-4-6-15(7-5-12)19-21-16-10-13(2)14(3)11-17(16)22(19)9-8-18(20)23/h4-7,10-11H,8-9H2,1-3H3,(H2,20,23).
What are the key properties of 3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanethioamide?
3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanethioamide has a molecular weight of 323.47 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanethioamide is sourced from PubChem (CID 82149852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).