2-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide

C14H15N3O2S2 — CID 106935867

IUPAC2-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide
SMILESCc1cc(S(=O)(=O)N(C)c2ccncc2)ccc1C(N)=S
InChIInChI=1S/C14H15N3O2S2/c1-10-9-12(3-4-13(10)14(15)20)21(18,19)17(2)11-5-7-16-8-6-11/h3-9H,1-2H3,(H2,15,20)
InChIKeyWCTDDDVQGSMLEY-UHFFFAOYSA-N
MW321.43 g/mol
LogP1.85
Rot. Bonds4

About 2-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide

2-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide (PubChem CID 106935867) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 2-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide
PubChem CID106935867
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC Name2-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide
SMILESCc1cc(S(=O)(=O)N(C)c2ccncc2)ccc1C(N)=S
InChIInChI=1S/C14H15N3O2S2/c1-10-9-12(3-4-13(10)14(15)20)21(18,19)17(2)11-5-7-16-8-6-11/h3-9H,1-2H3,(H2,15,20)
InChIKeyWCTDDDVQGSMLEY-UHFFFAOYSA-N
XLogP1.85
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide
CID 106998658
3-amino-N,4,5-trimethyl-N-pyridin-4-ylbenzenesulfonamide
CID 106934458
2-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide
CID 106935868
4-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106920164
4-[butan-2-yl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106920014
2-[(4-carbamothioyl-3-methylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 106920031
4-[cyclohexyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106919946
3-amino-4-fluoro-N-methyl-N-pyridin-4-ylbenzenesulfonamide
CID 106934493
4-[methyl-(4-methylphenyl)sulfonylamino]benzenecarbothioamide
CID 62970870
4-fluoro-N-methyl-N-pyridin-4-ylbenzenesulfonamide
CID 106934928
N-(4-aminophenyl)-N,3,4-trimethylbenzenesulfonamide
CID 28941396
5-[methyl-(4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614394

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 2-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide (CID 106935867) is 2-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide is Cc1cc(S(=O)(=O)N(C)c2ccncc2)ccc1C(N)=S.
What is the InChIKey of 2-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide?
The InChIKey is WCTDDDVQGSMLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S2/c1-10-9-12(3-4-13(10)14(15)20)21(18,19)17(2)11-5-7-16-8-6-11/h3-9H,1-2H3,(H2,15,20).
What are the key properties of 2-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide?
2-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide has a molecular weight of 321.43 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 106935867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).