4-[(2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzenecarbothioamide

C20H16N4S — CID 39151457

IUPAC4-[(2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(Cn2c(-c3ccncc3)nc3ccccc32)cc1
InChIInChI=1S/C20H16N4S/c21-19(25)15-7-5-14(6-8-15)13-24-18-4-2-1-3-17(18)23-20(24)16-9-11-22-12-10-16/h1-12H,13H2,(H2,21,25)
InChIKeyFHDXADDLYJMSLF-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.78
Rot. Bonds4

About 4-[(2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzenecarbothioamide

4-[(2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzenecarbothioamide (PubChem CID 39151457) has the molecular formula C20H16N4S and a molecular weight of 344.44 g/mol. Its IUPAC name is 4-[(2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzenecarbothioamide
PubChem CID39151457
Molecular FormulaC20H16N4S
Molecular Weight344.44 g/mol
Exact Mass344.11
IUPAC Name4-[(2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(Cn2c(-c3ccncc3)nc3ccccc32)cc1
InChIInChI=1S/C20H16N4S/c21-19(25)15-7-5-14(6-8-15)13-24-18-4-2-1-3-17(18)23-20(24)16-9-11-22-12-10-16/h1-12H,13H2,(H2,21,25)
InChIKeyFHDXADDLYJMSLF-UHFFFAOYSA-N
XLogP3.78
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.78
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

4-[(2-phenylbenzimidazol-1-yl)methyl]benzenecarbothioamide
CID 39148129
4-[(2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzonitrile
CID 39151464
3-(2-pyridin-4-ylbenzimidazol-1-yl)propanethioamide
CID 82149829
4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]aniline
CID 92629103
[4-(1-benzylbenzimidazol-2-yl)phenyl]methanol
CID 90040837
1-benzyl-2-(4-fluorophenyl)benzimidazole
CID 19243195
2-phenyl-1-[(4-pyrazol-1-ylphenyl)methyl]benzimidazole
CID 141100454
1-(pyridin-4-ylmethyl)benzimidazol-2-amine
CID 43148815
4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]benzonitrile
CID 134083964
2,4,6-tris(1-benzylbenzimidazol-2-yl)phenol
CID 139146415
1-(1-benzyl-2-phenylbenzimidazol-5-yl)ethanone
CID 71512806
4-pyridin-4-ylbenzenecarbothioamide
CID 87543159

Frequently Asked Questions

What is the IUPAC name of 4-[(2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 4-[(2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzenecarbothioamide (CID 39151457) is 4-[(2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 4-[(2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 4-[(2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzenecarbothioamide is NC(=S)c1ccc(Cn2c(-c3ccncc3)nc3ccccc32)cc1.
What is the InChIKey of 4-[(2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzenecarbothioamide?
The InChIKey is FHDXADDLYJMSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4S/c21-19(25)15-7-5-14(6-8-15)13-24-18-4-2-1-3-17(18)23-20(24)16-9-11-22-12-10-16/h1-12H,13H2,(H2,21,25).
What are the key properties of 4-[(2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzenecarbothioamide?
4-[(2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzenecarbothioamide has a molecular weight of 344.44 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 39151457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).