5-[methyl-(4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide

C14H15N3O2S2 — CID 114614394

IUPAC5-[methyl-(4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide
SMILESCc1ccc(N(C)S(=O)(=O)c2ccc(C(N)=S)nc2)cc1
InChIInChI=1S/C14H15N3O2S2/c1-10-3-5-11(6-4-10)17(2)21(18,19)12-7-8-13(14(15)20)16-9-12/h3-9H,1-2H3,(H2,15,20)
InChIKeyCDEVNQLNUNUOOF-UHFFFAOYSA-N
MW321.43 g/mol
LogP1.85
Rot. Bonds4

About 5-[methyl-(4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide

5-[methyl-(4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide (PubChem CID 114614394) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 5-[methyl-(4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-[methyl-(4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide
PubChem CID114614394
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC Name5-[methyl-(4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide
SMILESCc1ccc(N(C)S(=O)(=O)c2ccc(C(N)=S)nc2)cc1
InChIInChI=1S/C14H15N3O2S2/c1-10-3-5-11(6-4-10)17(2)21(18,19)12-7-8-13(14(15)20)16-9-12/h3-9H,1-2H3,(H2,15,20)
InChIKeyCDEVNQLNUNUOOF-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

5-(dimethylsulfamoyl)pyridine-2-carbothioamide
CID 114614067
4-[methyl-(4-methylphenyl)sulfonylamino]benzenecarbothioamide
CID 62970870
5-(N,4-dimethylanilino)pyridine-2-carbothioamide
CID 115488502
N,4-dimethyl-N-(4-methylphenyl)benzenesulfonamide
CID 800890
5-[3-(dimethylamino)propyl-methylsulfamoyl]pyridine-2-carbothioamide
CID 114614476
5-[methyl(pentan-2-yl)sulfamoyl]pyridine-2-carbothioamide
CID 114614174
5-[propan-2-yl(propyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614117
5-[cyclopentylmethyl(methyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614470
5-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]sulfamoyl]pyridine-2-carbothioamide
CID 114614521
5-[2-(dimethylamino)ethylsulfamoyl]pyridine-2-carbothioamide
CID 114613962
5-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614340
4-[methyl-(4-methylphenyl)sulfonylamino]-N-(5-methyl-2-pyridinyl)benzamide
CID 18106775

Frequently Asked Questions

What is the IUPAC name of 5-[methyl-(4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide?
The IUPAC name of 5-[methyl-(4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide (CID 114614394) is 5-[methyl-(4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide.
What is the SMILES notation for 5-[methyl-(4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide?
The canonical SMILES for 5-[methyl-(4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide is Cc1ccc(N(C)S(=O)(=O)c2ccc(C(N)=S)nc2)cc1.
What is the InChIKey of 5-[methyl-(4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide?
The InChIKey is CDEVNQLNUNUOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S2/c1-10-3-5-11(6-4-10)17(2)21(18,19)12-7-8-13(14(15)20)16-9-12/h3-9H,1-2H3,(H2,15,20).
What are the key properties of 5-[methyl-(4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide?
5-[methyl-(4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide 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 5-[methyl-(4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide is sourced from PubChem (CID 114614394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).