3-methyl-5-sulfanyl-1H-benzimidazol-2-one

C8H8N2OS — CID 142595013

IUPAC3-methyl-5-sulfanyl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2ccc(S)cc21
InChIInChI=1S/C8H8N2OS/c1-10-7-4-5(12)2-3-6(7)9-8(10)11/h2-4,12H,1H3,(H,9,11)
InChIKeySPDTZAHEIMKPOQ-UHFFFAOYSA-N
MW180.23 g/mol
LogP1.16
Rot. Bonds

About 3-methyl-5-sulfanyl-1H-benzimidazol-2-one

3-methyl-5-sulfanyl-1H-benzimidazol-2-one (PubChem CID 142595013) has the molecular formula C8H8N2OS and a molecular weight of 180.23 g/mol. Its IUPAC name is 3-methyl-5-sulfanyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-methyl-5-sulfanyl-1H-benzimidazol-2-one
PubChem CID142595013
Molecular FormulaC8H8N2OS
Molecular Weight180.23 g/mol
Exact Mass180.04
IUPAC Name3-methyl-5-sulfanyl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2ccc(S)cc21
InChIInChI=1S/C8H8N2OS/c1-10-7-4-5(12)2-3-6(7)9-8(10)11/h2-4,12H,1H3,(H,9,11)
InChIKeySPDTZAHEIMKPOQ-UHFFFAOYSA-N
XLogP1.16
TPSA37.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-5-sulfanyl-1H-benzimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-dimethyl-1H-benzimidazol-2-one;molecular hydrogen
CID 144928810
3-methyl-2-oxo-1H-benzimidazole-5-carbaldehyde
CID 83874497
5-(2-aminopropyl)-3-methyl-1H-benzimidazol-2-one
CID 83882487
5,6-diamino-3-methyl-1H-benzimidazol-2-one
CID 10910122
6-amino-3-methyl-1H-benzimidazol-2-one
CID 15508437
3-methyl-5-[(1-methylcyclopropyl)amino]sulfanyl-1H-benzimidazol-2-one
CID 166655368
3,6-dimethyl-1H-benzimidazol-2-one;molecular hydrogen
CID 144928816
5-bromo-3,6-dimethyl-1H-benzimidazol-2-one;ethane
CID 177355002
3-methyl-1,5-dihydroimidazo[4,5-c]pyridine-2,6-dione
CID 154953953
methyl 3-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzoate
CID 165172104
6-(aminomethyl)-3-methyl-1H-benzimidazol-2-one
CID 65037640
6-methyl-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-2-oxo-1H-pyridine-3-carbonitrile
CID 21297217

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-sulfanyl-1H-benzimidazol-2-one?
The IUPAC name of 3-methyl-5-sulfanyl-1H-benzimidazol-2-one (CID 142595013) is 3-methyl-5-sulfanyl-1H-benzimidazol-2-one.
What is the SMILES notation for 3-methyl-5-sulfanyl-1H-benzimidazol-2-one?
The canonical SMILES for 3-methyl-5-sulfanyl-1H-benzimidazol-2-one is Cn1c(=O)[nH]c2ccc(S)cc21.
What is the InChIKey of 3-methyl-5-sulfanyl-1H-benzimidazol-2-one?
The InChIKey is SPDTZAHEIMKPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2OS/c1-10-7-4-5(12)2-3-6(7)9-8(10)11/h2-4,12H,1H3,(H,9,11).
What are the key properties of 3-methyl-5-sulfanyl-1H-benzimidazol-2-one?
3-methyl-5-sulfanyl-1H-benzimidazol-2-one has a molecular weight of 180.23 g/mol, XLogP of 1.16, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-sulfanyl-1H-benzimidazol-2-one is sourced from PubChem (CID 142595013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).