2-(thiophen-3-ylmethylsulfamoyl)benzenecarbothioamide

C12H12N2O2S3 — CID 55174670

IUPAC2-(thiophen-3-ylmethylsulfamoyl)benzenecarbothioamide
SMILESNC(=S)c1ccccc1S(=O)(=O)NCc1ccsc1
InChIInChI=1S/C12H12N2O2S3/c13-12(17)10-3-1-2-4-11(10)19(15,16)14-7-9-5-6-18-8-9/h1-6,8,14H,7H2,(H2,13,17)
InChIKeyWWGYSFBYIZITKK-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.86
Rot. Bonds5

About 2-(thiophen-3-ylmethylsulfamoyl)benzenecarbothioamide

2-(thiophen-3-ylmethylsulfamoyl)benzenecarbothioamide (PubChem CID 55174670) has the molecular formula C12H12N2O2S3 and a molecular weight of 312.44 g/mol. Its IUPAC name is 2-(thiophen-3-ylmethylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(thiophen-3-ylmethylsulfamoyl)benzenecarbothioamide
PubChem CID55174670
Molecular FormulaC12H12N2O2S3
Molecular Weight312.44 g/mol
Exact Mass312.01
IUPAC Name2-(thiophen-3-ylmethylsulfamoyl)benzenecarbothioamide
SMILESNC(=S)c1ccccc1S(=O)(=O)NCc1ccsc1
InChIInChI=1S/C12H12N2O2S3/c13-12(17)10-3-1-2-4-11(10)19(15,16)14-7-9-5-6-18-8-9/h1-6,8,14H,7H2,(H2,13,17)
InChIKeyWWGYSFBYIZITKK-UHFFFAOYSA-N
XLogP1.86
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-(thiophen-3-ylmethylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 2-(thiophen-3-ylmethylsulfamoyl)benzenecarbothioamide (CID 55174670) is 2-(thiophen-3-ylmethylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 2-(thiophen-3-ylmethylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 2-(thiophen-3-ylmethylsulfamoyl)benzenecarbothioamide is NC(=S)c1ccccc1S(=O)(=O)NCc1ccsc1.
What is the InChIKey of 2-(thiophen-3-ylmethylsulfamoyl)benzenecarbothioamide?
The InChIKey is WWGYSFBYIZITKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S3/c13-12(17)10-3-1-2-4-11(10)19(15,16)14-7-9-5-6-18-8-9/h1-6,8,14H,7H2,(H2,13,17).
What are the key properties of 2-(thiophen-3-ylmethylsulfamoyl)benzenecarbothioamide?
2-(thiophen-3-ylmethylsulfamoyl)benzenecarbothioamide has a molecular weight of 312.44 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiophen-3-ylmethylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 55174670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).