2-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]ethanethioamide

C17H17N3OS — CID 39151397

IUPAC2-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]ethanethioamide
SMILESCOc1ccc(Cc2nc3ccccc3n2CC(N)=S)cc1
InChIInChI=1S/C17H17N3OS/c1-21-13-8-6-12(7-9-13)10-17-19-14-4-2-3-5-15(14)20(17)11-16(18)22/h2-9H,10-11H2,1H3,(H2,18,22)
InChIKeyUNFLKWCWVSFHBD-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.92
Rot. Bonds5

About 2-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]ethanethioamide

2-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]ethanethioamide (PubChem CID 39151397) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]ethanethioamide
PubChem CID39151397
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name2-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]ethanethioamide
SMILESCOc1ccc(Cc2nc3ccccc3n2CC(N)=S)cc1
InChIInChI=1S/C17H17N3OS/c1-21-13-8-6-12(7-9-13)10-17-19-14-4-2-3-5-15(14)20(17)11-16(18)22/h2-9H,10-11H2,1H3,(H2,18,22)
InChIKeyUNFLKWCWVSFHBD-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
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

N-(4-fluorophenyl)-2-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]acetamide
CID 17032599
6-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]hexan-1-ol
CID 177375660
2-[2-[2-(4-methylphenyl)ethyl]benzimidazol-1-yl]ethanethioamide
CID 39148199
N-butyl-2-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]acetamide
CID 17032573
1-[(2-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]benzimidazole
CID 16995895
3-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]propanenitrile
CID 82144754
2-[(4-methoxyphenyl)methyl]-1-(2-methylbutyl)benzimidazole
CID 3344843
2-[2-[(3,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-(4-methoxyphenyl)acetamide
CID 51066936
2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 17032665
2-[(4-methoxyphenyl)methyl]-1-propan-2-ylbenzimidazole
CID 5016671
N-benzyl-N-cyclohexyl-2-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]acetamide
CID 16995967
2-[(4-methoxyphenyl)methyl]-1-(3-naphthalen-2-yloxypropyl)benzimidazole
CID 18879090

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]ethanethioamide?
The IUPAC name of 2-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]ethanethioamide (CID 39151397) is 2-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]ethanethioamide.
What is the SMILES notation for 2-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]ethanethioamide?
The canonical SMILES for 2-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]ethanethioamide is COc1ccc(Cc2nc3ccccc3n2CC(N)=S)cc1.
What is the InChIKey of 2-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]ethanethioamide?
The InChIKey is UNFLKWCWVSFHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-21-13-8-6-12(7-9-13)10-17-19-14-4-2-3-5-15(14)20(17)11-16(18)22/h2-9H,10-11H2,1H3,(H2,18,22).
What are the key properties of 2-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]ethanethioamide?
2-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]ethanethioamide has a molecular weight of 311.41 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]ethanethioamide is sourced from PubChem (CID 39151397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).