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

C14H15N3O2S2 — CID 106998658

IUPAC3-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)N(C)c1ccncc1
InChIInChI=1S/C14H15N3O2S2/c1-10-9-11(14(15)20)3-4-13(10)21(18,19)17(2)12-5-7-16-8-6-12/h3-9H,1-2H3,(H2,15,20)
InChIKeyRYCXIXMZTWDLRD-UHFFFAOYSA-N
MW321.43 g/mol
LogP1.85
Rot. Bonds4

About 3-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide

3-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide (PubChem CID 106998658) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 3-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide
PubChem CID106998658
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC Name3-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)N(C)c1ccncc1
InChIInChI=1S/C14H15N3O2S2/c1-10-9-11(14(15)20)3-4-13(10)21(18,19)17(2)12-5-7-16-8-6-12/h3-9H,1-2H3,(H2,15,20)
InChIKeyRYCXIXMZTWDLRD-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'}

Analyze 3-methyl-4-[methyl(pyridin-4-yl)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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 3-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide (CID 106998658) is 3-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 3-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 3-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide is Cc1cc(C(N)=S)ccc1S(=O)(=O)N(C)c1ccncc1.
What is the InChIKey of 3-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide?
The InChIKey is RYCXIXMZTWDLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S2/c1-10-9-11(14(15)20)3-4-13(10)21(18,19)17(2)12-5-7-16-8-6-12/h3-9H,1-2H3,(H2,15,20).
What are the key properties of 3-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide?
3-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 3-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 106998658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).