3-methyl-2-(4-methylsulfonylanilino)benzenecarbothioamide

C15H16N2O2S2 — CID 107107793

IUPAC3-methyl-2-(4-methylsulfonylanilino)benzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H16N2O2S2/c1-10-4-3-5-13(15(16)20)14(10)17-11-6-8-12(9-7-11)21(2,18)19/h3-9,17H,1-2H3,(H2,16,20)
InChIKeyOWTQSVOQJGVYKP-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.78
Rot. Bonds4

About 3-methyl-2-(4-methylsulfonylanilino)benzenecarbothioamide

3-methyl-2-(4-methylsulfonylanilino)benzenecarbothioamide (PubChem CID 107107793) has the molecular formula C15H16N2O2S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 3-methyl-2-(4-methylsulfonylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-2-(4-methylsulfonylanilino)benzenecarbothioamide
PubChem CID107107793
Molecular FormulaC15H16N2O2S2
Molecular Weight320.44 g/mol
Exact Mass320.07
IUPAC Name3-methyl-2-(4-methylsulfonylanilino)benzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H16N2O2S2/c1-10-4-3-5-13(15(16)20)14(10)17-11-6-8-12(9-7-11)21(2,18)19/h3-9,17H,1-2H3,(H2,16,20)
InChIKeyOWTQSVOQJGVYKP-UHFFFAOYSA-N
XLogP2.78
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-(methylamino)benzenecarbothioamide
CID 107107657
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbenzenecarbothioamide
CID 107107788
2-[3-(methoxymethyl)anilino]-3-methylbenzenecarbothioamide
CID 107108022
2-(3-chloro-2-methylanilino)-3-methylbenzenecarbothioamide
CID 107107691
2-hydroxy-3-methyl-N-(4-methylsulfonylphenyl)benzamide
CID 29268979
2-[(6-ethoxy-3-pyridinyl)amino]-3-methylbenzenecarbothioamide
CID 107108446
2-[[2-(methanesulfonamido)-2-methylpropyl]amino]-3-methylbenzenecarbothioamide
CID 107108304
3-methyl-2-[(4-methylsulfonylphenyl)sulfonylamino]benzoic acid
CID 43069587
2-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089793
N-(2,6-dimethylphenyl)-4-methylsulfonylbenzamide
CID 14500553
3-methyl-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107107914
2-(4-fluoroanilino)-3-methylbenzoic acid
CID 174940932

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-methylsulfonylanilino)benzenecarbothioamide?
The IUPAC name of 3-methyl-2-(4-methylsulfonylanilino)benzenecarbothioamide (CID 107107793) is 3-methyl-2-(4-methylsulfonylanilino)benzenecarbothioamide.
What is the SMILES notation for 3-methyl-2-(4-methylsulfonylanilino)benzenecarbothioamide?
The canonical SMILES for 3-methyl-2-(4-methylsulfonylanilino)benzenecarbothioamide is Cc1cccc(C(N)=S)c1Nc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-methyl-2-(4-methylsulfonylanilino)benzenecarbothioamide?
The InChIKey is OWTQSVOQJGVYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S2/c1-10-4-3-5-13(15(16)20)14(10)17-11-6-8-12(9-7-11)21(2,18)19/h3-9,17H,1-2H3,(H2,16,20).
What are the key properties of 3-methyl-2-(4-methylsulfonylanilino)benzenecarbothioamide?
3-methyl-2-(4-methylsulfonylanilino)benzenecarbothioamide has a molecular weight of 320.44 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-methylsulfonylanilino)benzenecarbothioamide is sourced from PubChem (CID 107107793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).