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

C16H16N4S — CID 82149839

IUPAC3-[2-(3-aminophenyl)benzimidazol-1-yl]propanethioamide
SMILESNC(=S)CCn1c(-c2cccc(N)c2)nc2ccccc21
InChIInChI=1S/C16H16N4S/c17-12-5-3-4-11(10-12)16-19-13-6-1-2-7-14(13)20(16)9-8-15(18)21/h1-7,10H,8-9,17H2,(H2,18,21)
InChIKeyXEFVSESPOHFCGO-UHFFFAOYSA-N
MW296.40 g/mol
LogP2.96
Rot. Bonds4

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

3-[2-(3-aminophenyl)benzimidazol-1-yl]propanethioamide (PubChem CID 82149839) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 3-[2-(3-aminophenyl)benzimidazol-1-yl]propanethioamide.

Molecular Properties

Compound Name3-[2-(3-aminophenyl)benzimidazol-1-yl]propanethioamide
PubChem CID82149839
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name3-[2-(3-aminophenyl)benzimidazol-1-yl]propanethioamide
SMILESNC(=S)CCn1c(-c2cccc(N)c2)nc2ccccc21
InChIInChI=1S/C16H16N4S/c17-12-5-3-4-11(10-12)16-19-13-6-1-2-7-14(13)20(16)9-8-15(18)21/h1-7,10H,8-9,17H2,(H2,18,21)
InChIKeyXEFVSESPOHFCGO-UHFFFAOYSA-N
XLogP2.96
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-methoxyphenyl)benzimidazol-1-yl]propanethioamide
CID 94756512
3-[2-(4-nitrophenyl)benzimidazol-1-yl]propanethioamide
CID 82149835
3-[2-(2-fluorophenyl)benzimidazol-1-yl]propanethioamide
CID 82149821
2-[2-(3-chlorophenyl)benzimidazol-1-yl]ethanethioamide
CID 39151422
2-(3-aminophenyl)benzimidazol-1-amine
CID 83430363
4-(2-methylbenzimidazol-1-yl)butanethioamide
CID 24696929
3-(1-propan-2-ylbenzimidazol-2-yl)aniline
CID 4605444
3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanethioamide
CID 82149852
4-[2-(3-methylphenyl)benzimidazol-1-yl]butanoic acid
CID 82149999
3-[2-(3-chlorophenyl)benzimidazol-1-yl]propan-1-ol
CID 82149518

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-aminophenyl)benzimidazol-1-yl]propanethioamide?
The IUPAC name of 3-[2-(3-aminophenyl)benzimidazol-1-yl]propanethioamide (CID 82149839) is 3-[2-(3-aminophenyl)benzimidazol-1-yl]propanethioamide.
What is the SMILES notation for 3-[2-(3-aminophenyl)benzimidazol-1-yl]propanethioamide?
The canonical SMILES for 3-[2-(3-aminophenyl)benzimidazol-1-yl]propanethioamide is NC(=S)CCn1c(-c2cccc(N)c2)nc2ccccc21.
What is the InChIKey of 3-[2-(3-aminophenyl)benzimidazol-1-yl]propanethioamide?
The InChIKey is XEFVSESPOHFCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c17-12-5-3-4-11(10-12)16-19-13-6-1-2-7-14(13)20(16)9-8-15(18)21/h1-7,10H,8-9,17H2,(H2,18,21).
What are the key properties of 3-[2-(3-aminophenyl)benzimidazol-1-yl]propanethioamide?
3-[2-(3-aminophenyl)benzimidazol-1-yl]propanethioamide has a molecular weight of 296.40 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-aminophenyl)benzimidazol-1-yl]propanethioamide is sourced from PubChem (CID 82149839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).