3-(2-pyridin-4-ylbenzimidazol-1-yl)propanethioamide

C15H14N4S — CID 82149829

IUPAC3-(2-pyridin-4-ylbenzimidazol-1-yl)propanethioamide
SMILESNC(=S)CCn1c(-c2ccncc2)nc2ccccc21
InChIInChI=1S/C15H14N4S/c16-14(20)7-10-19-13-4-2-1-3-12(13)18-15(19)11-5-8-17-9-6-11/h1-6,8-9H,7,10H2,(H2,16,20)
InChIKeyANPXYWPFVHOMRY-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.77
Rot. Bonds4

About 3-(2-pyridin-4-ylbenzimidazol-1-yl)propanethioamide

3-(2-pyridin-4-ylbenzimidazol-1-yl)propanethioamide (PubChem CID 82149829) has the molecular formula C15H14N4S and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-(2-pyridin-4-ylbenzimidazol-1-yl)propanethioamide.

Molecular Properties

Compound Name3-(2-pyridin-4-ylbenzimidazol-1-yl)propanethioamide
PubChem CID82149829
Molecular FormulaC15H14N4S
Molecular Weight282.37 g/mol
Exact Mass282.09
IUPAC Name3-(2-pyridin-4-ylbenzimidazol-1-yl)propanethioamide
SMILESNC(=S)CCn1c(-c2ccncc2)nc2ccccc21
InChIInChI=1S/C15H14N4S/c16-14(20)7-10-19-13-4-2-1-3-12(13)18-15(19)11-5-8-17-9-6-11/h1-6,8-9H,7,10H2,(H2,16,20)
InChIKeyANPXYWPFVHOMRY-UHFFFAOYSA-N
XLogP2.77
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.77
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-(4-methoxyphenyl)benzimidazol-1-yl]propanethioamide
CID 94756512
3-[2-(3-aminophenyl)benzimidazol-1-yl]propanethioamide
CID 82149839
3-[2-(4-nitrophenyl)benzimidazol-1-yl]propanethioamide
CID 82149835
3-[2-(2-fluorophenyl)benzimidazol-1-yl]propanethioamide
CID 82149821
4-[(2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzenecarbothioamide
CID 39151457
3-[2-(3-methoxyphenyl)benzimidazol-1-yl]propanethioamide
CID 94756511
3-(6-chloro-2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)propanethioamide
CID 94757877
2-[2-[4-[1-(2-hydroxyethyl)benzimidazol-2-yl]phenyl]benzimidazol-1-yl]ethanol
CID 174213303
4-(2-methylbenzimidazol-1-yl)butanethioamide
CID 24696929
3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanethioamide
CID 82149852
2-fluoro-N-[2-(2-pyridin-4-ylbenzimidazol-1-yl)ethyl]benzamide
CID 53063086
N-[2-(2-pyridin-4-ylbenzimidazol-1-yl)ethyl]propane-1-sulfonamide
CID 53063270

Frequently Asked Questions

What is the IUPAC name of 3-(2-pyridin-4-ylbenzimidazol-1-yl)propanethioamide?
The IUPAC name of 3-(2-pyridin-4-ylbenzimidazol-1-yl)propanethioamide (CID 82149829) is 3-(2-pyridin-4-ylbenzimidazol-1-yl)propanethioamide.
What is the SMILES notation for 3-(2-pyridin-4-ylbenzimidazol-1-yl)propanethioamide?
The canonical SMILES for 3-(2-pyridin-4-ylbenzimidazol-1-yl)propanethioamide is NC(=S)CCn1c(-c2ccncc2)nc2ccccc21.
What is the InChIKey of 3-(2-pyridin-4-ylbenzimidazol-1-yl)propanethioamide?
The InChIKey is ANPXYWPFVHOMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4S/c16-14(20)7-10-19-13-4-2-1-3-12(13)18-15(19)11-5-8-17-9-6-11/h1-6,8-9H,7,10H2,(H2,16,20).
What are the key properties of 3-(2-pyridin-4-ylbenzimidazol-1-yl)propanethioamide?
3-(2-pyridin-4-ylbenzimidazol-1-yl)propanethioamide has a molecular weight of 282.37 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyridin-4-ylbenzimidazol-1-yl)propanethioamide is sourced from PubChem (CID 82149829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).