1,3-bis(hydroxymethyl)benzimidazole-2-thione

C9H10N2O2S — CID 5151474

IUPAC1,3-bis(hydroxymethyl)benzimidazole-2-thione
SMILESOCn1c(=S)n(CO)c2ccccc21
InChIInChI=1S/C9H10N2O2S/c12-5-10-7-3-1-2-4-8(7)11(6-13)9(10)14/h1-4,12-13H,5-6H2
InChIKeyGQXDJKKLSSXFMP-UHFFFAOYSA-N
MW210.26 g/mol
LogP1.07
Rot. Bonds2

About 1,3-bis(hydroxymethyl)benzimidazole-2-thione

1,3-bis(hydroxymethyl)benzimidazole-2-thione (PubChem CID 5151474) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is 1,3-bis(hydroxymethyl)benzimidazole-2-thione.

Molecular Properties

Compound Name1,3-bis(hydroxymethyl)benzimidazole-2-thione
PubChem CID5151474
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Name1,3-bis(hydroxymethyl)benzimidazole-2-thione
SMILESOCn1c(=S)n(CO)c2ccccc21
InChIInChI=1S/C9H10N2O2S/c12-5-10-7-3-1-2-4-8(7)11(6-13)9(10)14/h1-4,12-13H,5-6H2
InChIKeyGQXDJKKLSSXFMP-UHFFFAOYSA-N
XLogP1.07
TPSA50.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1,3-bis(hydroxymethyl)benzimidazole-2-thione?
The IUPAC name of 1,3-bis(hydroxymethyl)benzimidazole-2-thione (CID 5151474) is 1,3-bis(hydroxymethyl)benzimidazole-2-thione.
What is the SMILES notation for 1,3-bis(hydroxymethyl)benzimidazole-2-thione?
The canonical SMILES for 1,3-bis(hydroxymethyl)benzimidazole-2-thione is OCn1c(=S)n(CO)c2ccccc21.
What is the InChIKey of 1,3-bis(hydroxymethyl)benzimidazole-2-thione?
The InChIKey is GQXDJKKLSSXFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S/c12-5-10-7-3-1-2-4-8(7)11(6-13)9(10)14/h1-4,12-13H,5-6H2.
What are the key properties of 1,3-bis(hydroxymethyl)benzimidazole-2-thione?
1,3-bis(hydroxymethyl)benzimidazole-2-thione has a molecular weight of 210.26 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(hydroxymethyl)benzimidazole-2-thione is sourced from PubChem (CID 5151474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).