2-[(6-methyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide

C13H13N3O2S2 — CID 29050217

IUPAC2-[(6-methyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide
SMILESCc1cccc(NS(=O)(=O)c2ccccc2C(N)=S)n1
InChIInChI=1S/C13H13N3O2S2/c1-9-5-4-8-12(15-9)16-20(17,18)11-7-3-2-6-10(11)13(14)19/h2-8H,1H3,(H2,14,19)(H,15,16)
InChIKeyWUMYCOYSWCAHFX-UHFFFAOYSA-N
MW307.40 g/mol
LogP1.83
Rot. Bonds4

About 2-[(6-methyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide

2-[(6-methyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide (PubChem CID 29050217) has the molecular formula C13H13N3O2S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-[(6-methyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(6-methyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide
PubChem CID29050217
Molecular FormulaC13H13N3O2S2
Molecular Weight307.40 g/mol
Exact Mass307.04
IUPAC Name2-[(6-methyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide
SMILESCc1cccc(NS(=O)(=O)c2ccccc2C(N)=S)n1
InChIInChI=1S/C13H13N3O2S2/c1-9-5-4-8-12(15-9)16-20(17,18)11-7-3-2-6-10(11)13(14)19/h2-8H,1H3,(H2,14,19)(H,15,16)
InChIKeyWUMYCOYSWCAHFX-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

2-(methylamino)-N-(6-methyl-2-pyridinyl)benzenesulfonamide
CID 55044313
2-(pyridin-4-ylsulfamoyl)benzenecarbothioamide
CID 24710907
2-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 107583692
2-[[tert-butyl(dimethyl)silyl]sulfamoyl]benzenecarbothioamide
CID 88700183
2-[(2-bromo-4-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 29296828
4-hydrazinyl-2,6-dimethyl-N-(6-methyl-2-pyridinyl)benzenesulfonamide
CID 107327748
2-methoxy-5-[(6-methyl-2-pyridinyl)sulfamoyl]benzamide
CID 146024539
2,4-dichloro-5-methyl-N-(6-methyl-2-pyridinyl)benzenesulfonamide
CID 16644970
2-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
CID 106329106
5-(aminomethyl)-2-methyl-N-(6-methyl-2-pyridinyl)thiophene-3-sulfonamide
CID 106086961
5-(aminomethyl)-2-methyl-N-(6-methyl-2-pyridinyl)furan-3-sulfonamide
CID 106086878
methyl 2-[(6-ethyl-2-pyridinyl)sulfamoyl]benzoate
CID 3376237

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 2-[(6-methyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide (CID 29050217) is 2-[(6-methyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 2-[(6-methyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 2-[(6-methyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide is Cc1cccc(NS(=O)(=O)c2ccccc2C(N)=S)n1.
What is the InChIKey of 2-[(6-methyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is WUMYCOYSWCAHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S2/c1-9-5-4-8-12(15-9)16-20(17,18)11-7-3-2-6-10(11)13(14)19/h2-8H,1H3,(H2,14,19)(H,15,16).
What are the key properties of 2-[(6-methyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide?
2-[(6-methyl-2-pyridinyl)sulfamoyl]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 2-[(6-methyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 29050217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).