3-[methyl(pyridin-3-ylsulfonyl)amino]benzenecarbothioamide

C13H13N3O2S2 — CID 62969653

IUPAC3-[methyl(pyridin-3-ylsulfonyl)amino]benzenecarbothioamide
SMILESCN(c1cccc(C(N)=S)c1)S(=O)(=O)c1cccnc1
InChIInChI=1S/C13H13N3O2S2/c1-16(11-5-2-4-10(8-11)13(14)19)20(17,18)12-6-3-7-15-9-12/h2-9H,1H3,(H2,14,19)
InChIKeySHWRMGUOHDFOSV-UHFFFAOYSA-N
MW307.40 g/mol
LogP1.54
Rot. Bonds4

About 3-[methyl(pyridin-3-ylsulfonyl)amino]benzenecarbothioamide

3-[methyl(pyridin-3-ylsulfonyl)amino]benzenecarbothioamide (PubChem CID 62969653) has the molecular formula C13H13N3O2S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 3-[methyl(pyridin-3-ylsulfonyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-[methyl(pyridin-3-ylsulfonyl)amino]benzenecarbothioamide
PubChem CID62969653
Molecular FormulaC13H13N3O2S2
Molecular Weight307.40 g/mol
Exact Mass307.04
IUPAC Name3-[methyl(pyridin-3-ylsulfonyl)amino]benzenecarbothioamide
SMILESCN(c1cccc(C(N)=S)c1)S(=O)(=O)c1cccnc1
InChIInChI=1S/C13H13N3O2S2/c1-16(11-5-2-4-10(8-11)13(14)19)20(17,18)12-6-3-7-15-9-12/h2-9H,1H3,(H2,14,19)
InChIKeySHWRMGUOHDFOSV-UHFFFAOYSA-N
XLogP1.54
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 51.54
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

3-[benzenesulfonyl(methyl)amino]benzenecarbothioamide
CID 62969302
3-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]benzenecarbothioamide
CID 62971226
N'-hydroxy-4-[methyl(pyridin-3-ylsulfonyl)amino]benzenecarboximidamide
CID 76979395
N-(6-amino-3-pyridinyl)-N-methylpyridine-3-sulfonamide
CID 115274544
3-[(3-chlorophenyl)-methylsulfamoyl]-N-propan-2-yl-N-pyridin-3-ylbenzamide
CID 86847643
3-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide
CID 43523805
N-methyl-N-[4-(pyridine-3-carbonyl)phenyl]benzenesulfonamide
CID 10066599
3-[methyl(phenyl)sulfamoyl]benzamide
CID 47102696
N-methyl-N-phenyl-3-[(2S)-2-pyridin-3-ylpyrrolidine-1-carbonyl]benzenesulfonamide
CID 34477512
3-[(3-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide
CID 55141186
N-(4-ethoxyphenyl)-N-methylpyridine-3-sulfonamide
CID 56794329
3-[(3-fluorophenyl)-methylsulfamoyl]pyridine-2-carbothioamide
CID 106597161

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(pyridin-3-ylsulfonyl)amino]benzenecarbothioamide?
The IUPAC name of 3-[methyl(pyridin-3-ylsulfonyl)amino]benzenecarbothioamide (CID 62969653) is 3-[methyl(pyridin-3-ylsulfonyl)amino]benzenecarbothioamide.
What is the SMILES notation for 3-[methyl(pyridin-3-ylsulfonyl)amino]benzenecarbothioamide?
The canonical SMILES for 3-[methyl(pyridin-3-ylsulfonyl)amino]benzenecarbothioamide is CN(c1cccc(C(N)=S)c1)S(=O)(=O)c1cccnc1.
What is the InChIKey of 3-[methyl(pyridin-3-ylsulfonyl)amino]benzenecarbothioamide?
The InChIKey is SHWRMGUOHDFOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S2/c1-16(11-5-2-4-10(8-11)13(14)19)20(17,18)12-6-3-7-15-9-12/h2-9H,1H3,(H2,14,19).
What are the key properties of 3-[methyl(pyridin-3-ylsulfonyl)amino]benzenecarbothioamide?
3-[methyl(pyridin-3-ylsulfonyl)amino]benzenecarbothioamide has a molecular weight of 307.40 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(pyridin-3-ylsulfonyl)amino]benzenecarbothioamide is sourced from PubChem (CID 62969653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).