2-phenyl-3H-benzimidazole-5-thiol

C13H10N2S — CID 57216404

IUPAC2-phenyl-3H-benzimidazole-5-thiol
SMILESSc1ccc2nc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C13H10N2S/c16-10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8,16H,(H,14,15)
InChIKeyRZGGIVYXZHORPY-UHFFFAOYSA-N
MW226.30 g/mol
LogP3.52
Rot. Bonds1

About 2-phenyl-3H-benzimidazole-5-thiol

2-phenyl-3H-benzimidazole-5-thiol (PubChem CID 57216404) has the molecular formula C13H10N2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-phenyl-3H-benzimidazole-5-thiol.

Molecular Properties

Compound Name2-phenyl-3H-benzimidazole-5-thiol
PubChem CID57216404
Molecular FormulaC13H10N2S
Molecular Weight226.30 g/mol
Exact Mass226.06
IUPAC Name2-phenyl-3H-benzimidazole-5-thiol
SMILESSc1ccc2nc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C13H10N2S/c16-10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8,16H,(H,14,15)
InChIKeyRZGGIVYXZHORPY-UHFFFAOYSA-N
XLogP3.52
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-1H-benzo[f]benzimidazole
CID 13074514
bis(2-phenyl-3H-benzimidazol-5-yl)methanone
CID 174583837
2-quinolin-7-yl-3H-benzimidazole-5-thiol
CID 142343684
azane;2-phenyl-1H-benzimidazole
CID 172858780
2-phenyl-1H-benzimidazole;hydrobromide
CID 160835464
2-phenyl-1H-benzimidazole;zinc
CID 174639851
2-phenyl-6-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazole
CID 101498548
N,N-dihydroxy-2-phenyl-3H-benzimidazol-5-amine
CID 123138623
6-(chloromethyl)-2-phenyl-1H-benzimidazole;hydrochloride
CID 14518404
2-phenyl-1H-benzimidazole;zirconium(4+);tetrachloride
CID 173061121
2-[2-(4-phenylphenyl)-3H-benzimidazol-5-yl]guanidine
CID 164615291
methylidene-[(2-phenyl-3H-benzimidazol-5-yl)methyl]-λ3-iodane
CID 143045069

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3H-benzimidazole-5-thiol?
The IUPAC name of 2-phenyl-3H-benzimidazole-5-thiol (CID 57216404) is 2-phenyl-3H-benzimidazole-5-thiol.
What is the SMILES notation for 2-phenyl-3H-benzimidazole-5-thiol?
The canonical SMILES for 2-phenyl-3H-benzimidazole-5-thiol is Sc1ccc2nc(-c3ccccc3)[nH]c2c1.
What is the InChIKey of 2-phenyl-3H-benzimidazole-5-thiol?
The InChIKey is RZGGIVYXZHORPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2S/c16-10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8,16H,(H,14,15).
What are the key properties of 2-phenyl-3H-benzimidazole-5-thiol?
2-phenyl-3H-benzimidazole-5-thiol has a molecular weight of 226.30 g/mol, XLogP of 3.52, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3H-benzimidazole-5-thiol is sourced from PubChem (CID 57216404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).