3-phenyl-1H-benzimidazole-2-thione

C13H10N2S — CID 720852

IUPAC3-phenyl-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccccc2n1-c1ccccc1
InChIInChI=1S/C13H10N2S/c16-13-14-11-8-4-5-9-12(11)15(13)10-6-2-1-3-7-10/h1-9H,(H,14,16)
InChIKeyJKIGHOGKGARVAG-UHFFFAOYSA-N
MW226.30 g/mol
LogP3.69
Rot. Bonds1

About 3-phenyl-1H-benzimidazole-2-thione

3-phenyl-1H-benzimidazole-2-thione (PubChem CID 720852) has the molecular formula C13H10N2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 3-phenyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-phenyl-1H-benzimidazole-2-thione
PubChem CID720852
Molecular FormulaC13H10N2S
Molecular Weight226.30 g/mol
Exact Mass226.06
IUPAC Name3-phenyl-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccccc2n1-c1ccccc1
InChIInChI=1S/C13H10N2S/c16-13-14-11-8-4-5-9-12(11)15(13)10-6-2-1-3-7-10/h1-9H,(H,14,16)
InChIKeyJKIGHOGKGARVAG-UHFFFAOYSA-N
XLogP3.69
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-phenyl-1H-benzimidazole-2-thione (CID 720852) is 3-phenyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-phenyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-phenyl-1H-benzimidazole-2-thione is S=c1[nH]c2ccccc2n1-c1ccccc1.
What is the InChIKey of 3-phenyl-1H-benzimidazole-2-thione?
The InChIKey is JKIGHOGKGARVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2S/c16-13-14-11-8-4-5-9-12(11)15(13)10-6-2-1-3-7-10/h1-9H,(H,14,16).
What are the key properties of 3-phenyl-1H-benzimidazole-2-thione?
3-phenyl-1H-benzimidazole-2-thione has a molecular weight of 226.30 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 720852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).