4-[benzylsulfonyl(methyl)amino]benzenecarbothioamide

C15H16N2O2S2 — CID 62971224

IUPAC4-[benzylsulfonyl(methyl)amino]benzenecarbothioamide
SMILESCN(c1ccc(C(N)=S)cc1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C15H16N2O2S2/c1-17(14-9-7-13(8-10-14)15(16)20)21(18,19)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H2,16,20)
InChIKeyFPQKUWXYKYMCSM-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.29
Rot. Bonds5

About 4-[benzylsulfonyl(methyl)amino]benzenecarbothioamide

4-[benzylsulfonyl(methyl)amino]benzenecarbothioamide (PubChem CID 62971224) has the molecular formula C15H16N2O2S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 4-[benzylsulfonyl(methyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[benzylsulfonyl(methyl)amino]benzenecarbothioamide
PubChem CID62971224
Molecular FormulaC15H16N2O2S2
Molecular Weight320.44 g/mol
Exact Mass320.07
IUPAC Name4-[benzylsulfonyl(methyl)amino]benzenecarbothioamide
SMILESCN(c1ccc(C(N)=S)cc1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C15H16N2O2S2/c1-17(14-9-7-13(8-10-14)15(16)20)21(18,19)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H2,16,20)
InChIKeyFPQKUWXYKYMCSM-UHFFFAOYSA-N
XLogP2.29
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.29
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

4-[diethylsulfamoyl(methyl)amino]benzenecarbothioamide
CID 62971569
4-[methyl(2-phenylethyl)amino]benzenecarbothioamide
CID 62971229
4-[[methyl(2-methylsulfonylethyl)sulfamoyl]methyl]benzenecarbothioamide
CID 79845686
1-[3-(aminomethyl)phenyl]-N-methyl-N-phenylmethanesulfonamide
CID 60979524
4-[methyl-(4-methylphenyl)sulfonylamino]benzenecarbothioamide
CID 62970870
4-(benzylsulfamoyl)benzenecarbothioamide
CID 3643967
4-[[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]methyl]benzenecarbothioamide
CID 63865443
N-benzyl-4-[ethylsulfonyl(methyl)amino]-N-methylbenzamide
CID 8991375
N-(hydroxymethyl)-N-methyl-1-phenylmethanesulfonamide
CID 21297481
2-[(4-carbamothioylphenyl)methylsulfonyl]propanoic acid
CID 82177740
4-[cyclopropylsulfamoyl(methyl)amino]benzenecarbothioamide
CID 114808343
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-phenylmethanesulfonamide
CID 110752878

Frequently Asked Questions

What is the IUPAC name of 4-[benzylsulfonyl(methyl)amino]benzenecarbothioamide?
The IUPAC name of 4-[benzylsulfonyl(methyl)amino]benzenecarbothioamide (CID 62971224) is 4-[benzylsulfonyl(methyl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-[benzylsulfonyl(methyl)amino]benzenecarbothioamide?
The canonical SMILES for 4-[benzylsulfonyl(methyl)amino]benzenecarbothioamide is CN(c1ccc(C(N)=S)cc1)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 4-[benzylsulfonyl(methyl)amino]benzenecarbothioamide?
The InChIKey is FPQKUWXYKYMCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S2/c1-17(14-9-7-13(8-10-14)15(16)20)21(18,19)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H2,16,20).
What are the key properties of 4-[benzylsulfonyl(methyl)amino]benzenecarbothioamide?
4-[benzylsulfonyl(methyl)amino]benzenecarbothioamide has a molecular weight of 320.44 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzylsulfonyl(methyl)amino]benzenecarbothioamide is sourced from PubChem (CID 62971224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).