1-phenylbenzimidazole-5-thiol

C13H10N2S — CID 5328513

IUPAC1-phenylbenzimidazole-5-thiol
SMILESSc1ccc2c(c1)ncn2-c1ccccc1
InChIInChI=1S/C13H10N2S/c16-11-6-7-13-12(8-11)14-9-15(13)10-4-2-1-3-5-10/h1-9,16H
InChIKeyQJMFHEHQAWFOPG-UHFFFAOYSA-N
MW226.30 g/mol
LogP3.31
Rot. Bonds1

About 1-phenylbenzimidazole-5-thiol

1-phenylbenzimidazole-5-thiol (PubChem CID 5328513) has the molecular formula C13H10N2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 1-phenylbenzimidazole-5-thiol.

Molecular Properties

Compound Name1-phenylbenzimidazole-5-thiol
PubChem CID5328513
Molecular FormulaC13H10N2S
Molecular Weight226.30 g/mol
Exact Mass226.06
IUPAC Name1-phenylbenzimidazole-5-thiol
SMILESSc1ccc2c(c1)ncn2-c1ccccc1
InChIInChI=1S/C13H10N2S/c16-11-6-7-13-12(8-11)14-9-15(13)10-4-2-1-3-5-10/h1-9,16H
InChIKeyQJMFHEHQAWFOPG-UHFFFAOYSA-N
XLogP3.31
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-Phenyl-1H-benzoimidazole
CID 606669
4-(1H-1,3-benzodiazol-1-yl)aniline
CID 5328453
1-ethyl-1H-1,3-benzodiazole
CID 485094
3-(1H-1,3-benzodiazol-1-yl)propan-1-amine
CID 3920849
1-Benzyl-1H-benzimidazole
CID 563347
1-Phenylbenzimidazole deriv. 51
CID 639427
1,2-Dimethylbenzimidazole
CID 312693
2-(1H-1,3-benzodiazol-1-yl)ethan-1-amine
CID 41504
1-phenyl-1H-1,3-benzodiazol-5-amine
CID 965312
1H-Benzimidazole, 1-methyl-
CID 95890
5-(methylsulfanyl)-1-phenyl-1H-1,3-benzodiazole
CID 5328514
1-(2-nitrophenyl)-1H-1,3-benzodiazole
CID 794657

Frequently Asked Questions

What is the IUPAC name of 1-phenylbenzimidazole-5-thiol?
The IUPAC name of 1-phenylbenzimidazole-5-thiol (CID 5328513) is 1-phenylbenzimidazole-5-thiol.
What is the SMILES notation for 1-phenylbenzimidazole-5-thiol?
The canonical SMILES for 1-phenylbenzimidazole-5-thiol is Sc1ccc2c(c1)ncn2-c1ccccc1.
What is the InChIKey of 1-phenylbenzimidazole-5-thiol?
The InChIKey is QJMFHEHQAWFOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2S/c16-11-6-7-13-12(8-11)14-9-15(13)10-4-2-1-3-5-10/h1-9,16H.
What are the key properties of 1-phenylbenzimidazole-5-thiol?
1-phenylbenzimidazole-5-thiol has a molecular weight of 226.30 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylbenzimidazole-5-thiol is sourced from PubChem (CID 5328513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).