4-[(2-phenylbenzimidazol-1-yl)methyl]benzenecarbothioamide

C21H17N3S — CID 39148129

IUPAC4-[(2-phenylbenzimidazol-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1
InChIInChI=1S/C21H17N3S/c22-20(25)16-12-10-15(11-13-16)14-24-19-9-5-4-8-18(19)23-21(24)17-6-2-1-3-7-17/h1-13H,14H2,(H2,22,25)
InChIKeyXGXDWMMBTAPXPO-UHFFFAOYSA-N
MW343.46 g/mol
LogP4.39
Rot. Bonds4

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

4-[(2-phenylbenzimidazol-1-yl)methyl]benzenecarbothioamide (PubChem CID 39148129) has the molecular formula C21H17N3S and a molecular weight of 343.46 g/mol. Its IUPAC name is 4-[(2-phenylbenzimidazol-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(2-phenylbenzimidazol-1-yl)methyl]benzenecarbothioamide
PubChem CID39148129
Molecular FormulaC21H17N3S
Molecular Weight343.46 g/mol
Exact Mass343.11
IUPAC Name4-[(2-phenylbenzimidazol-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1
InChIInChI=1S/C21H17N3S/c22-20(25)16-12-10-15(11-13-16)14-24-19-9-5-4-8-18(19)23-21(24)17-6-2-1-3-7-17/h1-13H,14H2,(H2,22,25)
InChIKeyXGXDWMMBTAPXPO-UHFFFAOYSA-N
XLogP4.39
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 54.39
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

4-[(2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzenecarbothioamide
CID 39151457
[4-(1-benzylbenzimidazol-2-yl)phenyl]methanol
CID 90040837
1-benzyl-2-(4-fluorophenyl)benzimidazole
CID 19243195
4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]aniline
CID 92629103
2-phenyl-1-[(4-pyrazol-1-ylphenyl)methyl]benzimidazole
CID 141100454
2,4,6-tris(1-benzylbenzimidazol-2-yl)phenol
CID 139146415
1-[(3-bromophenyl)methyl]-2-phenylbenzimidazole
CID 17000494
1-(1-benzyl-2-phenylbenzimidazol-5-yl)ethanone
CID 71512806
2-(3-bromophenyl)-1-[(4-bromophenyl)methyl]benzimidazole
CID 17001838
[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-(1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)methanone
CID 87729261
1-[(2-methylphenyl)methyl]-2-phenylbenzimidazole
CID 1320430
4-[(2-methylbenzimidazol-1-yl)methyl]benzoic acid
CID 6498814

Frequently Asked Questions

What is the IUPAC name of 4-[(2-phenylbenzimidazol-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 4-[(2-phenylbenzimidazol-1-yl)methyl]benzenecarbothioamide (CID 39148129) is 4-[(2-phenylbenzimidazol-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 4-[(2-phenylbenzimidazol-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 4-[(2-phenylbenzimidazol-1-yl)methyl]benzenecarbothioamide is NC(=S)c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1.
What is the InChIKey of 4-[(2-phenylbenzimidazol-1-yl)methyl]benzenecarbothioamide?
The InChIKey is XGXDWMMBTAPXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3S/c22-20(25)16-12-10-15(11-13-16)14-24-19-9-5-4-8-18(19)23-21(24)17-6-2-1-3-7-17/h1-13H,14H2,(H2,22,25).
What are the key properties of 4-[(2-phenylbenzimidazol-1-yl)methyl]benzenecarbothioamide?
4-[(2-phenylbenzimidazol-1-yl)methyl]benzenecarbothioamide has a molecular weight of 343.46 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-phenylbenzimidazol-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 39148129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).