3-methyl-4-(3-propylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide

C15H22N2O2S2 — CID 106998511

IUPAC3-methyl-4-(3-propylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide
SMILESCCCC1CCN(S(=O)(=O)c2ccc(C(N)=S)cc2C)C1
InChIInChI=1S/C15H22N2O2S2/c1-3-4-12-7-8-17(10-12)21(18,19)14-6-5-13(15(16)20)9-11(14)2/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,20)
InChIKeyLQEXJBWUXCUVLZ-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.44
Rot. Bonds5

About 3-methyl-4-(3-propylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide

3-methyl-4-(3-propylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide (PubChem CID 106998511) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 3-methyl-4-(3-propylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-4-(3-propylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide
PubChem CID106998511
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC Name3-methyl-4-(3-propylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide
SMILESCCCC1CCN(S(=O)(=O)c2ccc(C(N)=S)cc2C)C1
InChIInChI=1S/C15H22N2O2S2/c1-3-4-12-7-8-17(10-12)21(18,19)14-6-5-13(15(16)20)9-11(14)2/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,20)
InChIKeyLQEXJBWUXCUVLZ-UHFFFAOYSA-N
XLogP2.44
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-4-(3-propylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide 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-methyl-4-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide
CID 106998508
4-(4,4-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzenecarbothioamide
CID 106998142
4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide
CID 106998276
3-methyl-4-morpholin-4-ylsulfonylbenzenecarbothioamide
CID 106997470
4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-3-methylbenzenecarbothioamide
CID 106997932
3-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzenecarbothioamide
CID 106998329
[1-(4-amino-2-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 112623880
1-(2-bromo-4-fluorophenyl)sulfonyl-3-propylpyrrolidine
CID 112695935
3-methyl-4-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]benzenecarbothioamide
CID 106998164
3,6-dimethyl-2-(3-propylpyrrolidin-1-yl)sulfonylaniline
CID 103171753
3-(2-chloroethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine
CID 114801916
4-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide
CID 106998568

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-propylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide?
The IUPAC name of 3-methyl-4-(3-propylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide (CID 106998511) is 3-methyl-4-(3-propylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide.
What is the SMILES notation for 3-methyl-4-(3-propylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide?
The canonical SMILES for 3-methyl-4-(3-propylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide is CCCC1CCN(S(=O)(=O)c2ccc(C(N)=S)cc2C)C1.
What is the InChIKey of 3-methyl-4-(3-propylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide?
The InChIKey is LQEXJBWUXCUVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-3-4-12-7-8-17(10-12)21(18,19)14-6-5-13(15(16)20)9-11(14)2/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,20).
What are the key properties of 3-methyl-4-(3-propylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide?
3-methyl-4-(3-propylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide has a molecular weight of 326.49 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-propylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide is sourced from PubChem (CID 106998511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).