3-[(4,6-dimethyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide

C14H15N3O2S2 — CID 114932530

IUPAC3-[(4,6-dimethyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2cccc(C(N)=S)c2)c1
InChIInChI=1S/C14H15N3O2S2/c1-9-6-10(2)16-13(7-9)17-21(18,19)12-5-3-4-11(8-12)14(15)20/h3-8H,1-2H3,(H2,15,20)(H,16,17)
InChIKeyBAHUOYKHXVLVJG-UHFFFAOYSA-N
MW321.43 g/mol
LogP2.13
Rot. Bonds4

About 3-[(4,6-dimethyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide

3-[(4,6-dimethyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide (PubChem CID 114932530) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 3-[(4,6-dimethyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(4,6-dimethyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide
PubChem CID114932530
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC Name3-[(4,6-dimethyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2cccc(C(N)=S)c2)c1
InChIInChI=1S/C14H15N3O2S2/c1-9-6-10(2)16-13(7-9)17-21(18,19)12-5-3-4-11(8-12)14(15)20/h3-8H,1-2H3,(H2,15,20)(H,16,17)
InChIKeyBAHUOYKHXVLVJG-UHFFFAOYSA-N
XLogP2.13
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(4,6-dimethyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 107583693
3-[(2-bromo-4-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 29287537
3-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 62812524
N-(4,6-dimethyl-2-pyridinyl)-4-iodobenzenesulfonamide
CID 4992211
3-[(4-methylphenyl)sulfonylamino]benzenecarbothioamide
CID 29047104
3-bromo-N-(4,6-dimethyl-2-pyridinyl)-4-methoxybenzenesulfonamide
CID 115749665
3-[(2-iodophenyl)sulfamoyl]benzenecarbothioamide
CID 28978447
3-(3-methylbutan-2-ylsulfamoyl)benzenecarbothioamide
CID 43131461
N-(4,6-dimethyl-2-pyridinyl)-4-propan-2-ylbenzenesulfonamide
CID 3376238
3-(2-methylpropylsulfamoyl)benzenecarbothioamide
CID 24692710
3-[(1-methylcyclobutyl)sulfamoyl]benzenecarbothioamide
CID 113485525
4-[(4-methyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide
CID 30053774

Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-dimethyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 3-[(4,6-dimethyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide (CID 114932530) is 3-[(4,6-dimethyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(4,6-dimethyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 3-[(4,6-dimethyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide is Cc1cc(C)nc(NS(=O)(=O)c2cccc(C(N)=S)c2)c1.
What is the InChIKey of 3-[(4,6-dimethyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is BAHUOYKHXVLVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S2/c1-9-6-10(2)16-13(7-9)17-21(18,19)12-5-3-4-11(8-12)14(15)20/h3-8H,1-2H3,(H2,15,20)(H,16,17).
What are the key properties of 3-[(4,6-dimethyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide?
3-[(4,6-dimethyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide has a molecular weight of 321.43 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-dimethyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 114932530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).