3-methyl-2-(oxetan-3-yloxy)benzenecarbothioamide

C11H13NO2S — CID 107108994

IUPAC3-methyl-2-(oxetan-3-yloxy)benzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1OC1COC1
InChIInChI=1S/C11H13NO2S/c1-7-3-2-4-9(11(12)15)10(7)14-8-5-13-6-8/h2-4,8H,5-6H2,1H3,(H2,12,15)
InChIKeyJTHFSBSGNSYBQA-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.41
Rot. Bonds3

About 3-methyl-2-(oxetan-3-yloxy)benzenecarbothioamide

3-methyl-2-(oxetan-3-yloxy)benzenecarbothioamide (PubChem CID 107108994) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 3-methyl-2-(oxetan-3-yloxy)benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-2-(oxetan-3-yloxy)benzenecarbothioamide
PubChem CID107108994
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name3-methyl-2-(oxetan-3-yloxy)benzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1OC1COC1
InChIInChI=1S/C11H13NO2S/c1-7-3-2-4-9(11(12)15)10(7)14-8-5-13-6-8/h2-4,8H,5-6H2,1H3,(H2,12,15)
InChIKeyJTHFSBSGNSYBQA-UHFFFAOYSA-N
XLogP1.41
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-2-(oxetan-3-yloxy)benzenecarbothioamide 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

2-methyl-4-(oxetan-3-yloxy)benzenecarbothioamide
CID 102606351
3-methyl-2-(oxolan-3-yloxy)benzoic acid
CID 112689928
3-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzenecarbothioamide
CID 107108954
3-methyl-2-[(3R)-oxolan-3-yl]oxyaniline
CID 166611345
3-methyl-2-(2-phenoxyethoxy)benzenecarbothioamide
CID 107108759
2-(2,2-difluoroethoxy)-3-methylbenzenecarbothioamide
CID 107108968
2-(oxetan-3-yloxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 102606341
2-fluoro-3-(oxetan-3-yloxymethyl)benzenecarbothioamide
CID 107116175
2-(4-ethylphenoxy)-3-methylbenzenecarbothioamide
CID 107108780
1-(2-cyclopentyloxy-3-methylphenyl)ethanone
CID 82079338
3-methyl-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide
CID 107108942
2-(cyclobutylamino)-3-methylbenzenecarbothioamide
CID 107108196

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(oxetan-3-yloxy)benzenecarbothioamide?
The IUPAC name of 3-methyl-2-(oxetan-3-yloxy)benzenecarbothioamide (CID 107108994) is 3-methyl-2-(oxetan-3-yloxy)benzenecarbothioamide.
What is the SMILES notation for 3-methyl-2-(oxetan-3-yloxy)benzenecarbothioamide?
The canonical SMILES for 3-methyl-2-(oxetan-3-yloxy)benzenecarbothioamide is Cc1cccc(C(N)=S)c1OC1COC1.
What is the InChIKey of 3-methyl-2-(oxetan-3-yloxy)benzenecarbothioamide?
The InChIKey is JTHFSBSGNSYBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-7-3-2-4-9(11(12)15)10(7)14-8-5-13-6-8/h2-4,8H,5-6H2,1H3,(H2,12,15).
What are the key properties of 3-methyl-2-(oxetan-3-yloxy)benzenecarbothioamide?
3-methyl-2-(oxetan-3-yloxy)benzenecarbothioamide has a molecular weight of 223.30 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(oxetan-3-yloxy)benzenecarbothioamide is sourced from PubChem (CID 107108994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).