4-[methyl-(4-methylphenyl)sulfonylamino]benzenecarbothioamide

C15H16N2O2S2 — CID 62970870

IUPAC4-[methyl-(4-methylphenyl)sulfonylamino]benzenecarbothioamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(C(N)=S)cc2)cc1
InChIInChI=1S/C15H16N2O2S2/c1-11-3-9-14(10-4-11)21(18,19)17(2)13-7-5-12(6-8-13)15(16)20/h3-10H,1-2H3,(H2,16,20)
InChIKeyDEPOWBLSDNAQHD-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.45
Rot. Bonds4

About 4-[methyl-(4-methylphenyl)sulfonylamino]benzenecarbothioamide

4-[methyl-(4-methylphenyl)sulfonylamino]benzenecarbothioamide (PubChem CID 62970870) has the molecular formula C15H16N2O2S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 4-[methyl-(4-methylphenyl)sulfonylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[methyl-(4-methylphenyl)sulfonylamino]benzenecarbothioamide
PubChem CID62970870
Molecular FormulaC15H16N2O2S2
Molecular Weight320.44 g/mol
Exact Mass320.07
IUPAC Name4-[methyl-(4-methylphenyl)sulfonylamino]benzenecarbothioamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(C(N)=S)cc2)cc1
InChIInChI=1S/C15H16N2O2S2/c1-11-3-9-14(10-4-11)21(18,19)17(2)13-7-5-12(6-8-13)15(16)20/h3-10H,1-2H3,(H2,16,20)
InChIKeyDEPOWBLSDNAQHD-UHFFFAOYSA-N
XLogP2.45
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.45
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

N,4-dimethyl-N-(4-methylphenyl)benzenesulfonamide
CID 800890
5-[methyl-(4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614394
N-(4-bromophenyl)-N,4-dimethylbenzenesulfonamide
CID 13394525
4-[methyl-(4-methylphenyl)sulfonylamino]-N-(propan-2-ylideneamino)benzamide
CID 126143327
4-[cyclopropyl(methyl)sulfamoyl]benzenecarbothioamide
CID 43265132
N-[4-(methanesulfonamido)phenyl]-N,4-dimethylbenzenesulfonamide
CID 1306381
4-[diethylsulfamoyl(methyl)amino]benzenecarbothioamide
CID 62971569
4-[2-hydroxyethyl(methyl)sulfamoyl]benzenecarbothioamide
CID 54879331
N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 17413733
4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide
CID 967709
3-[benzenesulfonyl(methyl)amino]benzenecarbothioamide
CID 62969302
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 16514939

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(4-methylphenyl)sulfonylamino]benzenecarbothioamide?
The IUPAC name of 4-[methyl-(4-methylphenyl)sulfonylamino]benzenecarbothioamide (CID 62970870) is 4-[methyl-(4-methylphenyl)sulfonylamino]benzenecarbothioamide.
What is the SMILES notation for 4-[methyl-(4-methylphenyl)sulfonylamino]benzenecarbothioamide?
The canonical SMILES for 4-[methyl-(4-methylphenyl)sulfonylamino]benzenecarbothioamide is Cc1ccc(S(=O)(=O)N(C)c2ccc(C(N)=S)cc2)cc1.
What is the InChIKey of 4-[methyl-(4-methylphenyl)sulfonylamino]benzenecarbothioamide?
The InChIKey is DEPOWBLSDNAQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S2/c1-11-3-9-14(10-4-11)21(18,19)17(2)13-7-5-12(6-8-13)15(16)20/h3-10H,1-2H3,(H2,16,20).
What are the key properties of 4-[methyl-(4-methylphenyl)sulfonylamino]benzenecarbothioamide?
4-[methyl-(4-methylphenyl)sulfonylamino]benzenecarbothioamide has a molecular weight of 320.44 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(4-methylphenyl)sulfonylamino]benzenecarbothioamide is sourced from PubChem (CID 62970870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).