1,2-dimethylbenzimidazole-5-thiol

C9H10N2S — CID 83529809

IUPAC1,2-dimethylbenzimidazole-5-thiol
SMILESCc1nc2cc(S)ccc2n1C
InChIInChI=1S/C9H10N2S/c1-6-10-8-5-7(12)3-4-9(8)11(6)2/h3-5,12H,1-2H3
InChIKeyLKHCOQAMKMTZPH-UHFFFAOYSA-N
MW178.26 g/mol
LogP2.17
Rot. Bonds

About 1,2-dimethylbenzimidazole-5-thiol

1,2-dimethylbenzimidazole-5-thiol (PubChem CID 83529809) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 1,2-dimethylbenzimidazole-5-thiol.

Molecular Properties

Compound Name1,2-dimethylbenzimidazole-5-thiol
PubChem CID83529809
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name1,2-dimethylbenzimidazole-5-thiol
SMILESCc1nc2cc(S)ccc2n1C
InChIInChI=1S/C9H10N2S/c1-6-10-8-5-7(12)3-4-9(8)11(6)2/h3-5,12H,1-2H3
InChIKeyLKHCOQAMKMTZPH-UHFFFAOYSA-N
XLogP2.17
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylbenzimidazole-5-thiol?
The IUPAC name of 1,2-dimethylbenzimidazole-5-thiol (CID 83529809) is 1,2-dimethylbenzimidazole-5-thiol.
What is the SMILES notation for 1,2-dimethylbenzimidazole-5-thiol?
The canonical SMILES for 1,2-dimethylbenzimidazole-5-thiol is Cc1nc2cc(S)ccc2n1C.
What is the InChIKey of 1,2-dimethylbenzimidazole-5-thiol?
The InChIKey is LKHCOQAMKMTZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c1-6-10-8-5-7(12)3-4-9(8)11(6)2/h3-5,12H,1-2H3.
What are the key properties of 1,2-dimethylbenzimidazole-5-thiol?
1,2-dimethylbenzimidazole-5-thiol has a molecular weight of 178.26 g/mol, XLogP of 2.17, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethylbenzimidazole-5-thiol is sourced from PubChem (CID 83529809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).