2-[2-[2-(4-methylphenyl)ethyl]benzimidazol-1-yl]ethanethioamide

C18H19N3S — CID 39148199

IUPAC2-[2-[2-(4-methylphenyl)ethyl]benzimidazol-1-yl]ethanethioamide
SMILESCc1ccc(CCc2nc3ccccc3n2CC(N)=S)cc1
InChIInChI=1S/C18H19N3S/c1-13-6-8-14(9-7-13)10-11-18-20-15-4-2-3-5-16(15)21(18)12-17(19)22/h2-9H,10-12H2,1H3,(H2,19,22)
InChIKeyMFALBKPKUDJEIN-UHFFFAOYSA-N
MW309.44 g/mol
LogP3.42
Rot. Bonds5

About 2-[2-[2-(4-methylphenyl)ethyl]benzimidazol-1-yl]ethanethioamide

2-[2-[2-(4-methylphenyl)ethyl]benzimidazol-1-yl]ethanethioamide (PubChem CID 39148199) has the molecular formula C18H19N3S and a molecular weight of 309.44 g/mol. Its IUPAC name is 2-[2-[2-(4-methylphenyl)ethyl]benzimidazol-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[2-[2-(4-methylphenyl)ethyl]benzimidazol-1-yl]ethanethioamide
PubChem CID39148199
Molecular FormulaC18H19N3S
Molecular Weight309.44 g/mol
Exact Mass309.13
IUPAC Name2-[2-[2-(4-methylphenyl)ethyl]benzimidazol-1-yl]ethanethioamide
SMILESCc1ccc(CCc2nc3ccccc3n2CC(N)=S)cc1
InChIInChI=1S/C18H19N3S/c1-13-6-8-14(9-7-13)10-11-18-20-15-4-2-3-5-16(15)21(18)12-17(19)22/h2-9H,10-12H2,1H3,(H2,19,22)
InChIKeyMFALBKPKUDJEIN-UHFFFAOYSA-N
XLogP3.42
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 53.42
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

2-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]ethanethioamide
CID 39151397
1-[(4-methylphenyl)methyl]-2-propylbenzimidazole
CID 884778
2-(3-methyl-2-oxoquinoxalin-1-yl)ethanethioamide
CID 62374548
1-[(3-methylphenyl)methyl]-2-(2-phenylethyl)benzimidazole
CID 18878943
2-(2-phenylethyl)-1-propylbenzimidazole
CID 969694
1-[4-(4-methylphenyl)butyl]benzimidazol-2-amine
CID 21484264
1-[(4-chlorophenyl)methyl]-2-(2-phenylethyl)benzimidazole
CID 18878939
1-[(4-tert-butylphenyl)methyl]-2-(2-phenylethyl)benzimidazole
CID 18878938
3-[2-(2-phenylethyl)benzimidazol-1-yl]propanoic acid
CID 82144764
1-[2-(2,4-dimethylphenoxy)ethyl]-2-(2-phenylethyl)benzimidazole
CID 16999468
2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-(4-methylphenyl)acetamide
CID 17032647
2-[2-[1-[2-hydroxyethyl(methyl)amino]ethyl]benzimidazol-1-yl]ethanethioamide
CID 82311925

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-methylphenyl)ethyl]benzimidazol-1-yl]ethanethioamide?
The IUPAC name of 2-[2-[2-(4-methylphenyl)ethyl]benzimidazol-1-yl]ethanethioamide (CID 39148199) is 2-[2-[2-(4-methylphenyl)ethyl]benzimidazol-1-yl]ethanethioamide.
What is the SMILES notation for 2-[2-[2-(4-methylphenyl)ethyl]benzimidazol-1-yl]ethanethioamide?
The canonical SMILES for 2-[2-[2-(4-methylphenyl)ethyl]benzimidazol-1-yl]ethanethioamide is Cc1ccc(CCc2nc3ccccc3n2CC(N)=S)cc1.
What is the InChIKey of 2-[2-[2-(4-methylphenyl)ethyl]benzimidazol-1-yl]ethanethioamide?
The InChIKey is MFALBKPKUDJEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S/c1-13-6-8-14(9-7-13)10-11-18-20-15-4-2-3-5-16(15)21(18)12-17(19)22/h2-9H,10-12H2,1H3,(H2,19,22).
What are the key properties of 2-[2-[2-(4-methylphenyl)ethyl]benzimidazol-1-yl]ethanethioamide?
2-[2-[2-(4-methylphenyl)ethyl]benzimidazol-1-yl]ethanethioamide has a molecular weight of 309.44 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-methylphenyl)ethyl]benzimidazol-1-yl]ethanethioamide is sourced from PubChem (CID 39148199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).