3-[2-(4-methoxyphenyl)benzimidazol-1-yl]propanethioamide

C17H17N3OS — CID 94756512

IUPAC3-[2-(4-methoxyphenyl)benzimidazol-1-yl]propanethioamide
SMILESCOc1ccc(-c2nc3ccccc3n2CCC(N)=S)cc1
InChIInChI=1S/C17H17N3OS/c1-21-13-8-6-12(7-9-13)17-19-14-4-2-3-5-15(14)20(17)11-10-16(18)22/h2-9H,10-11H2,1H3,(H2,18,22)
InChIKeyDOGQCTVLTVFPMA-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.39
Rot. Bonds5

About 3-[2-(4-methoxyphenyl)benzimidazol-1-yl]propanethioamide

3-[2-(4-methoxyphenyl)benzimidazol-1-yl]propanethioamide (PubChem CID 94756512) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)benzimidazol-1-yl]propanethioamide.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)benzimidazol-1-yl]propanethioamide
PubChem CID94756512
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name3-[2-(4-methoxyphenyl)benzimidazol-1-yl]propanethioamide
SMILESCOc1ccc(-c2nc3ccccc3n2CCC(N)=S)cc1
InChIInChI=1S/C17H17N3OS/c1-21-13-8-6-12(7-9-13)17-19-14-4-2-3-5-15(14)20(17)11-10-16(18)22/h2-9H,10-11H2,1H3,(H2,18,22)
InChIKeyDOGQCTVLTVFPMA-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-(3-methoxyphenyl)benzimidazol-1-yl]propanethioamide
CID 94756511
3-(2-pyridin-4-ylbenzimidazol-1-yl)propanethioamide
CID 82149829
3-[2-(4-nitrophenyl)benzimidazol-1-yl]propanethioamide
CID 82149835
5-[2-(4-methoxyphenyl)benzimidazol-1-yl]pentanoic acid
CID 57458903
3-[2-(3-aminophenyl)benzimidazol-1-yl]propanethioamide
CID 82149839
1-(2-ethoxyethyl)-2-(4-methoxyphenyl)benzimidazole
CID 3507993
N,N-diethyl-2-[2-(4-methoxyphenyl)benzimidazol-1-yl]ethanamine
CID 21391
1-[4-(2-methoxyphenoxy)butyl]-2-(4-methoxyphenyl)benzimidazole
CID 17001362
1-[2-(4-methoxyphenoxy)ethyl]-2-phenylbenzimidazole
CID 17000523
3-[2-(2-fluorophenyl)benzimidazol-1-yl]propanethioamide
CID 82149821
1-[3-(3,5-dimethylphenoxy)propyl]-2-(4-methoxyphenyl)benzimidazole
CID 17001345
2-(4-methoxyphenyl)-1-(2-naphthalen-2-yloxyethyl)benzimidazole
CID 18879179

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)benzimidazol-1-yl]propanethioamide?
The IUPAC name of 3-[2-(4-methoxyphenyl)benzimidazol-1-yl]propanethioamide (CID 94756512) is 3-[2-(4-methoxyphenyl)benzimidazol-1-yl]propanethioamide.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)benzimidazol-1-yl]propanethioamide?
The canonical SMILES for 3-[2-(4-methoxyphenyl)benzimidazol-1-yl]propanethioamide is COc1ccc(-c2nc3ccccc3n2CCC(N)=S)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)benzimidazol-1-yl]propanethioamide?
The InChIKey is DOGQCTVLTVFPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-21-13-8-6-12(7-9-13)17-19-14-4-2-3-5-15(14)20(17)11-10-16(18)22/h2-9H,10-11H2,1H3,(H2,18,22).
What are the key properties of 3-[2-(4-methoxyphenyl)benzimidazol-1-yl]propanethioamide?
3-[2-(4-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-(4-methoxyphenyl)benzimidazol-1-yl]propanethioamide is sourced from PubChem (CID 94756512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).