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

C12H18N2O4S3 — CID 79845686

IUPAC4-[[methyl(2-methylsulfonylethyl)sulfamoyl]methyl]benzenecarbothioamide
SMILESCN(CCS(C)(=O)=O)S(=O)(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C12H18N2O4S3/c1-14(7-8-20(2,15)16)21(17,18)9-10-3-5-11(6-4-10)12(13)19/h3-6H,7-9H2,1-2H3,(H2,13,19)
InChIKeyXMTIXWVTBYDPOL-UHFFFAOYSA-N
MW350.49 g/mol
LogP0.13
Rot. Bonds7

About 4-[[methyl(2-methylsulfonylethyl)sulfamoyl]methyl]benzenecarbothioamide

4-[[methyl(2-methylsulfonylethyl)sulfamoyl]methyl]benzenecarbothioamide (PubChem CID 79845686) has the molecular formula C12H18N2O4S3 and a molecular weight of 350.49 g/mol. Its IUPAC name is 4-[[methyl(2-methylsulfonylethyl)sulfamoyl]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[[methyl(2-methylsulfonylethyl)sulfamoyl]methyl]benzenecarbothioamide
PubChem CID79845686
Molecular FormulaC12H18N2O4S3
Molecular Weight350.49 g/mol
Exact Mass350.04
IUPAC Name4-[[methyl(2-methylsulfonylethyl)sulfamoyl]methyl]benzenecarbothioamide
SMILESCN(CCS(C)(=O)=O)S(=O)(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C12H18N2O4S3/c1-14(7-8-20(2,15)16)21(17,18)9-10-3-5-11(6-4-10)12(13)19/h3-6H,7-9H2,1-2H3,(H2,13,19)
InChIKeyXMTIXWVTBYDPOL-UHFFFAOYSA-N
XLogP0.13
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]methyl]benzenecarbothioamide
CID 63865443
4-(2-methylsulfonylethylsulfamoylmethyl)benzenecarbothioamide
CID 60926699
2-[methyl(2-methylsulfonylethyl)sulfamoyl]benzenecarbothioamide
CID 79858546
4-[benzylsulfonyl(methyl)amino]benzenecarbothioamide
CID 62971224
2-[(4-carbamothioylphenyl)methylsulfonyl]-N-methylacetamide
CID 82178533
3-[[methyl(3-methylbutyl)sulfamoyl]methyl]benzenecarbothioamide
CID 61428642
5-carbamothioyl-N-methyl-N-(2-methylsulfonylethyl)pyridine-2-carboxamide
CID 79859087
5-[methyl(2-methylsulfonylethyl)sulfamoyl]thiophene-2-carbothioamide
CID 106271507
4-[[methyl(propyl)amino]methyl]benzenecarbothioamide
CID 43271278
2-[(4-carbamothioylphenyl)methylsulfonyl]propanoic acid
CID 82177740
4-[2-hydroxyethyl(methyl)sulfamoyl]benzenecarbothioamide
CID 54879331
2-(4-carbamothioylphenyl)-N-(1-methylsulfonylpropan-2-yl)acetamide
CID 64643986

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl(2-methylsulfonylethyl)sulfamoyl]methyl]benzenecarbothioamide?
The IUPAC name of 4-[[methyl(2-methylsulfonylethyl)sulfamoyl]methyl]benzenecarbothioamide (CID 79845686) is 4-[[methyl(2-methylsulfonylethyl)sulfamoyl]methyl]benzenecarbothioamide.
What is the SMILES notation for 4-[[methyl(2-methylsulfonylethyl)sulfamoyl]methyl]benzenecarbothioamide?
The canonical SMILES for 4-[[methyl(2-methylsulfonylethyl)sulfamoyl]methyl]benzenecarbothioamide is CN(CCS(C)(=O)=O)S(=O)(=O)Cc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[[methyl(2-methylsulfonylethyl)sulfamoyl]methyl]benzenecarbothioamide?
The InChIKey is XMTIXWVTBYDPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S3/c1-14(7-8-20(2,15)16)21(17,18)9-10-3-5-11(6-4-10)12(13)19/h3-6H,7-9H2,1-2H3,(H2,13,19).
What are the key properties of 4-[[methyl(2-methylsulfonylethyl)sulfamoyl]methyl]benzenecarbothioamide?
4-[[methyl(2-methylsulfonylethyl)sulfamoyl]methyl]benzenecarbothioamide has a molecular weight of 350.49 g/mol, XLogP of 0.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl(2-methylsulfonylethyl)sulfamoyl]methyl]benzenecarbothioamide is sourced from PubChem (CID 79845686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).