4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzenecarbothioamide

C13H18N2O2S3 — CID 80736830

IUPAC4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzenecarbothioamide
SMILESCC1(CNS(=O)(=O)c2ccc(C(N)=S)cc2)CCCS1
InChIInChI=1S/C13H18N2O2S3/c1-13(7-2-8-19-13)9-15-20(16,17)11-5-3-10(4-6-11)12(14)18/h3-6,15H,2,7-9H2,1H3,(H2,14,18)
InChIKeyLCVGANBSBOENEW-UHFFFAOYSA-N
MW330.50 g/mol
LogP1.88
Rot. Bonds5

About 4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzenecarbothioamide

4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzenecarbothioamide (PubChem CID 80736830) has the molecular formula C13H18N2O2S3 and a molecular weight of 330.50 g/mol. Its IUPAC name is 4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzenecarbothioamide
PubChem CID80736830
Molecular FormulaC13H18N2O2S3
Molecular Weight330.50 g/mol
Exact Mass330.05
IUPAC Name4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzenecarbothioamide
SMILESCC1(CNS(=O)(=O)c2ccc(C(N)=S)cc2)CCCS1
InChIInChI=1S/C13H18N2O2S3/c1-13(7-2-8-19-13)9-15-20(16,17)11-5-3-10(4-6-11)12(14)18/h3-6,15H,2,7-9H2,1H3,(H2,14,18)
InChIKeyLCVGANBSBOENEW-UHFFFAOYSA-N
XLogP1.88
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(2-methylthiolan-2-yl)methylsulfamoyl]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

4-hydroxy-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 80742757
3-[(2-methylthiolan-2-yl)methylsulfamoyl]pyridine-2-carbothioamide
CID 106597633
3-acetyl-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 80527077
2-(4-carbamothioylphenoxy)-N-[(2-methylthiolan-2-yl)methyl]acetamide
CID 80743214
3-(1-hydroxyethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 80743981
N-[(2-methylthiolan-2-yl)methyl]-6-(propylamino)pyridine-3-sulfonamide
CID 80743899
3-bromo-4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzoic acid
CID 80742752
3-chloro-4-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 106073765
3-(1-aminopropyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 80743494
2-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]thiophene-3-sulfonamide
CID 106073737
3-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 106073676
4-amino-N-ethyl-3-[(2-methylthiolan-2-yl)methylamino]benzenesulfonamide
CID 82902157

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzenecarbothioamide?
The IUPAC name of 4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzenecarbothioamide (CID 80736830) is 4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzenecarbothioamide?
The canonical SMILES for 4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzenecarbothioamide is CC1(CNS(=O)(=O)c2ccc(C(N)=S)cc2)CCCS1.
What is the InChIKey of 4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzenecarbothioamide?
The InChIKey is LCVGANBSBOENEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S3/c1-13(7-2-8-19-13)9-15-20(16,17)11-5-3-10(4-6-11)12(14)18/h3-6,15H,2,7-9H2,1H3,(H2,14,18).
What are the key properties of 4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzenecarbothioamide?
4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzenecarbothioamide has a molecular weight of 330.50 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 80736830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).