3-[2-(3-methoxyphenyl)benzimidazol-1-yl]propanethioamide

C17H17N3OS — CID 94756511

IUPAC3-[2-(3-methoxyphenyl)benzimidazol-1-yl]propanethioamide
SMILESCOc1cccc(-c2nc3ccccc3n2CCC(N)=S)c1
InChIInChI=1S/C17H17N3OS/c1-21-13-6-4-5-12(11-13)17-19-14-7-2-3-8-15(14)20(17)10-9-16(18)22/h2-8,11H,9-10H2,1H3,(H2,18,22)
InChIKeyPYBIROMHHBYPCM-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.39
Rot. Bonds5

About 3-[2-(3-methoxyphenyl)benzimidazol-1-yl]propanethioamide

3-[2-(3-methoxyphenyl)benzimidazol-1-yl]propanethioamide (PubChem CID 94756511) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-[2-(3-methoxyphenyl)benzimidazol-1-yl]propanethioamide.

Molecular Properties

Compound Name3-[2-(3-methoxyphenyl)benzimidazol-1-yl]propanethioamide
PubChem CID94756511
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name3-[2-(3-methoxyphenyl)benzimidazol-1-yl]propanethioamide
SMILESCOc1cccc(-c2nc3ccccc3n2CCC(N)=S)c1
InChIInChI=1S/C17H17N3OS/c1-21-13-6-4-5-12(11-13)17-19-14-7-2-3-8-15(14)20(17)10-9-16(18)22/h2-8,11H,9-10H2,1H3,(H2,18,22)
InChIKeyPYBIROMHHBYPCM-UHFFFAOYSA-N
XLogP3.39
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.39
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-[2-(4-methoxyphenyl)benzimidazol-1-yl]propanethioamide
CID 94756512
3-[2-(3-aminophenyl)benzimidazol-1-yl]propanethioamide
CID 82149839
1-butyl-2-(3-methoxyphenyl)benzimidazole
CID 17001670
2-(3-methoxyphenyl)-1-pentylbenzimidazole
CID 17001673
1-[2-(2,6-dimethylphenoxy)ethyl]-2-(3-methoxyphenyl)benzimidazole
CID 17001717
3-(2-pyridin-4-ylbenzimidazol-1-yl)propanethioamide
CID 82149829
2-(3-methoxyphenyl)-1-(3-naphthalen-2-yloxypropyl)benzimidazole
CID 17001765
2-(3-methoxyphenyl)-1-[4-(2-methylphenoxy)butyl]benzimidazole
CID 17001768
1-[(2,6-dichlorophenyl)methyl]-2-(3-methoxyphenyl)benzimidazole
CID 17001690
3-[2-(4-nitrophenyl)benzimidazol-1-yl]propanethioamide
CID 82149835
2-[2-(3-methoxyphenyl)benzimidazol-1-yl]-N-propylacetamide
CID 17032912
1-[(4-bromophenyl)methyl]-2-(3-methoxyphenyl)benzimidazole
CID 17001698

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methoxyphenyl)benzimidazol-1-yl]propanethioamide?
The IUPAC name of 3-[2-(3-methoxyphenyl)benzimidazol-1-yl]propanethioamide (CID 94756511) is 3-[2-(3-methoxyphenyl)benzimidazol-1-yl]propanethioamide.
What is the SMILES notation for 3-[2-(3-methoxyphenyl)benzimidazol-1-yl]propanethioamide?
The canonical SMILES for 3-[2-(3-methoxyphenyl)benzimidazol-1-yl]propanethioamide is COc1cccc(-c2nc3ccccc3n2CCC(N)=S)c1.
What is the InChIKey of 3-[2-(3-methoxyphenyl)benzimidazol-1-yl]propanethioamide?
The InChIKey is PYBIROMHHBYPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-21-13-6-4-5-12(11-13)17-19-14-7-2-3-8-15(14)20(17)10-9-16(18)22/h2-8,11H,9-10H2,1H3,(H2,18,22).
What are the key properties of 3-[2-(3-methoxyphenyl)benzimidazol-1-yl]propanethioamide?
3-[2-(3-methoxyphenyl)benzimidazol-1-yl]propanethioamide has a molecular weight of 311.41 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxyphenyl)benzimidazol-1-yl]propanethioamide is sourced from PubChem (CID 94756511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).