2-[methyl(2-methylsulfonylethyl)sulfamoyl]benzenecarbothioamide

C11H16N2O4S3 — CID 79858546

IUPAC2-[methyl(2-methylsulfonylethyl)sulfamoyl]benzenecarbothioamide
SMILESCN(CCS(C)(=O)=O)S(=O)(=O)c1ccccc1C(N)=S
InChIInChI=1S/C11H16N2O4S3/c1-13(7-8-19(2,14)15)20(16,17)10-6-4-3-5-9(10)11(12)18/h3-6H,7-8H2,1-2H3,(H2,12,18)
InChIKeyKLZGUBKPTMIEEA-UHFFFAOYSA-N
MW336.46 g/mol
LogP-0.01
Rot. Bonds6

About 2-[methyl(2-methylsulfonylethyl)sulfamoyl]benzenecarbothioamide

2-[methyl(2-methylsulfonylethyl)sulfamoyl]benzenecarbothioamide (PubChem CID 79858546) has the molecular formula C11H16N2O4S3 and a molecular weight of 336.46 g/mol. Its IUPAC name is 2-[methyl(2-methylsulfonylethyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[methyl(2-methylsulfonylethyl)sulfamoyl]benzenecarbothioamide
PubChem CID79858546
Molecular FormulaC11H16N2O4S3
Molecular Weight336.46 g/mol
Exact Mass336.03
IUPAC Name2-[methyl(2-methylsulfonylethyl)sulfamoyl]benzenecarbothioamide
SMILESCN(CCS(C)(=O)=O)S(=O)(=O)c1ccccc1C(N)=S
InChIInChI=1S/C11H16N2O4S3/c1-13(7-8-19(2,14)15)20(16,17)10-6-4-3-5-9(10)11(12)18/h3-6H,7-8H2,1-2H3,(H2,12,18)
InChIKeyKLZGUBKPTMIEEA-UHFFFAOYSA-N
XLogP-0.01
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[methyl(2-methylsulfonylethyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 2-[methyl(2-methylsulfonylethyl)sulfamoyl]benzenecarbothioamide (CID 79858546) is 2-[methyl(2-methylsulfonylethyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 2-[methyl(2-methylsulfonylethyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 2-[methyl(2-methylsulfonylethyl)sulfamoyl]benzenecarbothioamide is CN(CCS(C)(=O)=O)S(=O)(=O)c1ccccc1C(N)=S.
What is the InChIKey of 2-[methyl(2-methylsulfonylethyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is KLZGUBKPTMIEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S3/c1-13(7-8-19(2,14)15)20(16,17)10-6-4-3-5-9(10)11(12)18/h3-6H,7-8H2,1-2H3,(H2,12,18).
What are the key properties of 2-[methyl(2-methylsulfonylethyl)sulfamoyl]benzenecarbothioamide?
2-[methyl(2-methylsulfonylethyl)sulfamoyl]benzenecarbothioamide has a molecular weight of 336.46 g/mol, XLogP of -0.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2-methylsulfonylethyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 79858546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).