(1-methylbenzimidazol-5-yl)methanethiol

C9H10N2S — CID 83529810

IUPAC(1-methylbenzimidazol-5-yl)methanethiol
SMILESCn1cnc2cc(CS)ccc21
InChIInChI=1S/C9H10N2S/c1-11-6-10-8-4-7(5-12)2-3-9(8)11/h2-4,6,12H,5H2,1H3
InChIKeyZUWKUGNHCVKYBR-UHFFFAOYSA-N
MW178.26 g/mol
LogP2.00
Rot. Bonds1

About (1-methylbenzimidazol-5-yl)methanethiol

(1-methylbenzimidazol-5-yl)methanethiol (PubChem CID 83529810) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is (1-methylbenzimidazol-5-yl)methanethiol.

Molecular Properties

Compound Name(1-methylbenzimidazol-5-yl)methanethiol
PubChem CID83529810
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name(1-methylbenzimidazol-5-yl)methanethiol
SMILESCn1cnc2cc(CS)ccc21
InChIInChI=1S/C9H10N2S/c1-11-6-10-8-4-7(5-12)2-3-9(8)11/h2-4,6,12H,5H2,1H3
InChIKeyZUWKUGNHCVKYBR-UHFFFAOYSA-N
XLogP2.00
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 52.00
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-methylbenzimidazol-5-yl)methanethiol?
The IUPAC name of (1-methylbenzimidazol-5-yl)methanethiol (CID 83529810) is (1-methylbenzimidazol-5-yl)methanethiol.
What is the SMILES notation for (1-methylbenzimidazol-5-yl)methanethiol?
The canonical SMILES for (1-methylbenzimidazol-5-yl)methanethiol is Cn1cnc2cc(CS)ccc21.
What is the InChIKey of (1-methylbenzimidazol-5-yl)methanethiol?
The InChIKey is ZUWKUGNHCVKYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c1-11-6-10-8-4-7(5-12)2-3-9(8)11/h2-4,6,12H,5H2,1H3.
What are the key properties of (1-methylbenzimidazol-5-yl)methanethiol?
(1-methylbenzimidazol-5-yl)methanethiol has a molecular weight of 178.26 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylbenzimidazol-5-yl)methanethiol is sourced from PubChem (CID 83529810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).