3-methyl-4-(pyridin-2-ylsulfamoyl)benzenecarbothioamide

C13H13N3O2S2 — CID 106997501

IUPAC3-methyl-4-(pyridin-2-ylsulfamoyl)benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)Nc1ccccn1
InChIInChI=1S/C13H13N3O2S2/c1-9-8-10(13(14)19)5-6-11(9)20(17,18)16-12-4-2-3-7-15-12/h2-8H,1H3,(H2,14,19)(H,15,16)
InChIKeyWGWZSEJQGXMCMP-UHFFFAOYSA-N
MW307.40 g/mol
LogP1.83
Rot. Bonds4

About 3-methyl-4-(pyridin-2-ylsulfamoyl)benzenecarbothioamide

3-methyl-4-(pyridin-2-ylsulfamoyl)benzenecarbothioamide (PubChem CID 106997501) has the molecular formula C13H13N3O2S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 3-methyl-4-(pyridin-2-ylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-4-(pyridin-2-ylsulfamoyl)benzenecarbothioamide
PubChem CID106997501
Molecular FormulaC13H13N3O2S2
Molecular Weight307.40 g/mol
Exact Mass307.04
IUPAC Name3-methyl-4-(pyridin-2-ylsulfamoyl)benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)Nc1ccccn1
InChIInChI=1S/C13H13N3O2S2/c1-9-8-10(13(14)19)5-6-11(9)20(17,18)16-12-4-2-3-7-15-12/h2-8H,1H3,(H2,14,19)(H,15,16)
InChIKeyWGWZSEJQGXMCMP-UHFFFAOYSA-N
XLogP1.83
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 51.83
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

4-(aminomethyl)-2-methyl-N-pyridin-2-ylbenzenesulfonamide
CID 106996553
3-methyl-4-(thiatriazol-5-ylsulfamoyl)benzenecarbothioamide
CID 106998596
3-methyl-4-[(3-methyl-4-pyridinyl)sulfamoyl]benzenecarbothioamide
CID 106998225
4-[(4-fluorophenyl)sulfamoyl]-3-methylbenzenecarbothioamide
CID 106997583
4-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-3-methylbenzenecarbothioamide
CID 106997793
2,3,4,5-tetramethyl-N-pyridin-2-ylbenzenesulfonamide
CID 16644704
5-(pyridin-2-ylsulfamoyl)thiophene-2-carbothioamide
CID 106269900
3-methyl-4-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide
CID 106998653
2-bromo-4-methyl-N-pyridin-2-ylbenzenesulfonamide
CID 60824838
4-bromo-5-methoxy-2-methyl-N-pyridin-2-ylbenzenesulfonamide
CID 16644702
4-chloro-3-[(2-methyl-3-pyridinyl)sulfamoyl]benzenecarbothioamide
CID 80695700
3,4-dimethyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide
CID 1078179

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(pyridin-2-ylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 3-methyl-4-(pyridin-2-ylsulfamoyl)benzenecarbothioamide (CID 106997501) is 3-methyl-4-(pyridin-2-ylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 3-methyl-4-(pyridin-2-ylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 3-methyl-4-(pyridin-2-ylsulfamoyl)benzenecarbothioamide is Cc1cc(C(N)=S)ccc1S(=O)(=O)Nc1ccccn1.
What is the InChIKey of 3-methyl-4-(pyridin-2-ylsulfamoyl)benzenecarbothioamide?
The InChIKey is WGWZSEJQGXMCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S2/c1-9-8-10(13(14)19)5-6-11(9)20(17,18)16-12-4-2-3-7-15-12/h2-8H,1H3,(H2,14,19)(H,15,16).
What are the key properties of 3-methyl-4-(pyridin-2-ylsulfamoyl)benzenecarbothioamide?
3-methyl-4-(pyridin-2-ylsulfamoyl)benzenecarbothioamide has a molecular weight of 307.40 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(pyridin-2-ylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 106997501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).