4-(2-methylsulfonylethylsulfamoylmethyl)benzenecarbothioamide

C11H16N2O4S3 — CID 60926699

IUPAC4-(2-methylsulfonylethylsulfamoylmethyl)benzenecarbothioamide
SMILESCS(=O)(=O)CCNS(=O)(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C11H16N2O4S3/c1-19(14,15)7-6-13-20(16,17)8-9-2-4-10(5-3-9)11(12)18/h2-5,13H,6-8H2,1H3,(H2,12,18)
InChIKeyMOJHCCWICCOBTP-UHFFFAOYSA-N
MW336.46 g/mol
LogP-0.22
Rot. Bonds7

About 4-(2-methylsulfonylethylsulfamoylmethyl)benzenecarbothioamide

4-(2-methylsulfonylethylsulfamoylmethyl)benzenecarbothioamide (PubChem CID 60926699) has the molecular formula C11H16N2O4S3 and a molecular weight of 336.46 g/mol. Its IUPAC name is 4-(2-methylsulfonylethylsulfamoylmethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(2-methylsulfonylethylsulfamoylmethyl)benzenecarbothioamide
PubChem CID60926699
Molecular FormulaC11H16N2O4S3
Molecular Weight336.46 g/mol
Exact Mass336.03
IUPAC Name4-(2-methylsulfonylethylsulfamoylmethyl)benzenecarbothioamide
SMILESCS(=O)(=O)CCNS(=O)(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C11H16N2O4S3/c1-19(14,15)7-6-13-20(16,17)8-9-2-4-10(5-3-9)11(12)18/h2-5,13H,6-8H2,1H3,(H2,12,18)
InChIKeyMOJHCCWICCOBTP-UHFFFAOYSA-N
XLogP-0.22
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methylpentylsulfamoylmethyl)benzenecarbothioamide
CID 63004382
4-(2-thiophen-3-ylethylsulfamoylmethyl)benzenecarbothioamide
CID 61477660
4-[[methyl(2-methylsulfonylethyl)sulfamoyl]methyl]benzenecarbothioamide
CID 79845686
4-(2-methylbutan-2-ylsulfamoylmethyl)benzenecarbothioamide
CID 28524624
4-(2,3,3-trimethylbutylsulfamoylmethyl)benzenecarbothioamide
CID 83141703
4-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide
CID 106329112
4-[(2-methylpyrazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide
CID 63303204
2-[4-(2-methylsulfonylethylsulfamoyl)phenyl]ethanethioamide
CID 79185811
4-(1H-1,2,4-triazol-5-ylmethylsulfamoylmethyl)benzenecarbothioamide
CID 64530384
4-(1,2,4-oxadiazol-3-ylmethylsulfamoylmethyl)benzenecarbothioamide
CID 106399440
2-[(4-carbamothioylphenyl)methylsulfonyl]-N-methylacetamide
CID 82178533
2-[(4-carbamothioylphenyl)methylsulfonyl]propanoic acid
CID 82177740

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfonylethylsulfamoylmethyl)benzenecarbothioamide?
The IUPAC name of 4-(2-methylsulfonylethylsulfamoylmethyl)benzenecarbothioamide (CID 60926699) is 4-(2-methylsulfonylethylsulfamoylmethyl)benzenecarbothioamide.
What is the SMILES notation for 4-(2-methylsulfonylethylsulfamoylmethyl)benzenecarbothioamide?
The canonical SMILES for 4-(2-methylsulfonylethylsulfamoylmethyl)benzenecarbothioamide is CS(=O)(=O)CCNS(=O)(=O)Cc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-(2-methylsulfonylethylsulfamoylmethyl)benzenecarbothioamide?
The InChIKey is MOJHCCWICCOBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S3/c1-19(14,15)7-6-13-20(16,17)8-9-2-4-10(5-3-9)11(12)18/h2-5,13H,6-8H2,1H3,(H2,12,18).
What are the key properties of 4-(2-methylsulfonylethylsulfamoylmethyl)benzenecarbothioamide?
4-(2-methylsulfonylethylsulfamoylmethyl)benzenecarbothioamide has a molecular weight of 336.46 g/mol, XLogP of -0.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfonylethylsulfamoylmethyl)benzenecarbothioamide is sourced from PubChem (CID 60926699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).