3-[benzenesulfonyl(methyl)amino]benzenecarbothioamide

C14H14N2O2S2 — CID 62969302

IUPAC3-[benzenesulfonyl(methyl)amino]benzenecarbothioamide
SMILESCN(c1cccc(C(N)=S)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H14N2O2S2/c1-16(12-7-5-6-11(10-12)14(15)19)20(17,18)13-8-3-2-4-9-13/h2-10H,1H3,(H2,15,19)
InChIKeyHHOQHLCCVDYPMP-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.15
Rot. Bonds4

About 3-[benzenesulfonyl(methyl)amino]benzenecarbothioamide

3-[benzenesulfonyl(methyl)amino]benzenecarbothioamide (PubChem CID 62969302) has the molecular formula C14H14N2O2S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-[benzenesulfonyl(methyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-[benzenesulfonyl(methyl)amino]benzenecarbothioamide
PubChem CID62969302
Molecular FormulaC14H14N2O2S2
Molecular Weight306.41 g/mol
Exact Mass306.05
IUPAC Name3-[benzenesulfonyl(methyl)amino]benzenecarbothioamide
SMILESCN(c1cccc(C(N)=S)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H14N2O2S2/c1-16(12-7-5-6-11(10-12)14(15)19)20(17,18)13-8-3-2-4-9-13/h2-10H,1H3,(H2,15,19)
InChIKeyHHOQHLCCVDYPMP-UHFFFAOYSA-N
XLogP2.15
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl(pyridin-3-ylsulfonyl)amino]benzenecarbothioamide
CID 62969653
3-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]benzenecarbothioamide
CID 62971226
3-[methyl(phenyl)sulfamoyl]benzamide
CID 47102696
N-(3-carbamothioylphenyl)-N-methylbenzamide
CID 62969755
N-(3-fluorophenyl)-N-methylbenzenesulfonamide
CID 64585359
3-[benzenesulfonyl(methyl)amino]-N-pentan-2-ylbenzamide
CID 132654285
4-[methyl-(4-methylphenyl)sulfonylamino]benzenecarbothioamide
CID 62970870
3-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzenecarbothioamide
CID 60890642
N,N-diphenylbenzenesulfonamide;N-methyl-N-phenylbenzenesulfonamide
CID 158565705
3-[methyl(pentan-3-yl)sulfamoyl]benzenecarbothioamide
CID 43571371
4-[benzenesulfonyl(methyl)amino]benzoic acid
CID 804306
methyl N-(3-carbamothioylphenyl)-N-methylcarbamate
CID 62969639

Frequently Asked Questions

What is the IUPAC name of 3-[benzenesulfonyl(methyl)amino]benzenecarbothioamide?
The IUPAC name of 3-[benzenesulfonyl(methyl)amino]benzenecarbothioamide (CID 62969302) is 3-[benzenesulfonyl(methyl)amino]benzenecarbothioamide.
What is the SMILES notation for 3-[benzenesulfonyl(methyl)amino]benzenecarbothioamide?
The canonical SMILES for 3-[benzenesulfonyl(methyl)amino]benzenecarbothioamide is CN(c1cccc(C(N)=S)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[benzenesulfonyl(methyl)amino]benzenecarbothioamide?
The InChIKey is HHOQHLCCVDYPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S2/c1-16(12-7-5-6-11(10-12)14(15)19)20(17,18)13-8-3-2-4-9-13/h2-10H,1H3,(H2,15,19).
What are the key properties of 3-[benzenesulfonyl(methyl)amino]benzenecarbothioamide?
3-[benzenesulfonyl(methyl)amino]benzenecarbothioamide has a molecular weight of 306.41 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzenesulfonyl(methyl)amino]benzenecarbothioamide is sourced from PubChem (CID 62969302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).