3-(benzimidazol-1-yl)-3-phenylpropanethioamide

C16H15N3S — CID 62780306

IUPAC3-(benzimidazol-1-yl)-3-phenylpropanethioamide
SMILESNC(=S)CC(c1ccccc1)n1cnc2ccccc21
InChIInChI=1S/C16H15N3S/c17-16(20)10-15(12-6-2-1-3-7-12)19-11-18-13-8-4-5-9-14(13)19/h1-9,11,15H,10H2,(H2,17,20)
InChIKeyRFEACPGXXFZUOU-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.30
Rot. Bonds4

About 3-(benzimidazol-1-yl)-3-phenylpropanethioamide

3-(benzimidazol-1-yl)-3-phenylpropanethioamide (PubChem CID 62780306) has the molecular formula C16H15N3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-3-phenylpropanethioamide.

Molecular Properties

Compound Name3-(benzimidazol-1-yl)-3-phenylpropanethioamide
PubChem CID62780306
Molecular FormulaC16H15N3S
Molecular Weight281.38 g/mol
Exact Mass281.10
IUPAC Name3-(benzimidazol-1-yl)-3-phenylpropanethioamide
SMILESNC(=S)CC(c1ccccc1)n1cnc2ccccc21
InChIInChI=1S/C16H15N3S/c17-16(20)10-15(12-6-2-1-3-7-12)19-11-18-13-8-4-5-9-14(13)19/h1-9,11,15H,10H2,(H2,17,20)
InChIKeyRFEACPGXXFZUOU-UHFFFAOYSA-N
XLogP3.30
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.30
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

1-(2-amino-1-phenylethyl)benzimidazole-5-carboxamide
CID 151845693
1-(dichloromethyl)benzimidazole
CID 69189311
3-(benzimidazol-1-yl)butanoic acid
CID 6486725
3-(azepan-1-yl)-3-phenylpropanethioamide
CID 62779278
3-(5-aminobenzimidazol-1-yl)-3-(4-phenylphenyl)propanoic acid
CID 58653701
3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-phenylpropanoic acid
CID 11668964
1-[(4-fluorophenyl)-phenylmethyl]benzimidazole
CID 54576777
3-phenyl-3-[6-(phenylcarbamoylamino)benzimidazol-1-yl]propanoic acid
CID 58653683
(3R)-3-(benzimidazol-1-yl)-4-phenylbutanoic acid
CID 58653664
1-(benzimidazol-1-yl)propane-1,2-diol
CID 22018573
4-(benzimidazol-1-yl)pentan-2-ol
CID 64720389
N-benzhydryl-2-(benzimidazol-1-yl)propanamide
CID 112781098

Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)-3-phenylpropanethioamide?
The IUPAC name of 3-(benzimidazol-1-yl)-3-phenylpropanethioamide (CID 62780306) is 3-(benzimidazol-1-yl)-3-phenylpropanethioamide.
What is the SMILES notation for 3-(benzimidazol-1-yl)-3-phenylpropanethioamide?
The canonical SMILES for 3-(benzimidazol-1-yl)-3-phenylpropanethioamide is NC(=S)CC(c1ccccc1)n1cnc2ccccc21.
What is the InChIKey of 3-(benzimidazol-1-yl)-3-phenylpropanethioamide?
The InChIKey is RFEACPGXXFZUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S/c17-16(20)10-15(12-6-2-1-3-7-12)19-11-18-13-8-4-5-9-14(13)19/h1-9,11,15H,10H2,(H2,17,20).
What are the key properties of 3-(benzimidazol-1-yl)-3-phenylpropanethioamide?
3-(benzimidazol-1-yl)-3-phenylpropanethioamide has a molecular weight of 281.38 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-yl)-3-phenylpropanethioamide is sourced from PubChem (CID 62780306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).