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

C13H13N3O2S2 — CID 106935868

IUPAC2-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide
SMILESCN(c1ccncc1)S(=O)(=O)c1ccccc1C(N)=S
InChIInChI=1S/C13H13N3O2S2/c1-16(10-6-8-15-9-7-10)20(17,18)12-5-3-2-4-11(12)13(14)19/h2-9H,1H3,(H2,14,19)
InChIKeyDZYDCFYZBZFRAX-UHFFFAOYSA-N
MW307.40 g/mol
LogP1.54
Rot. Bonds4

About 2-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide

2-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide (PubChem CID 106935868) has the molecular formula C13H13N3O2S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide
PubChem CID106935868
Molecular FormulaC13H13N3O2S2
Molecular Weight307.40 g/mol
Exact Mass307.04
IUPAC Name2-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide
SMILESCN(c1ccncc1)S(=O)(=O)c1ccccc1C(N)=S
InChIInChI=1S/C13H13N3O2S2/c1-16(10-6-8-15-9-7-10)20(17,18)12-5-3-2-4-11(12)13(14)19/h2-9H,1H3,(H2,14,19)
InChIKeyDZYDCFYZBZFRAX-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

methyl 2-[methyl(pyridin-4-yl)sulfamoyl]benzoate
CID 106934687
2-[(3-hydroxyphenyl)-methylsulfamoyl]benzenecarbothioamide
CID 107735369
N,2-dimethyl-N-pyridin-4-ylbenzenesulfonamide
CID 106937622
3-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide
CID 106998658
2-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide
CID 106935867
2-(pyridin-4-ylsulfamoyl)benzenecarbothioamide
CID 24710907
2-[methyl(2-methylsulfonylethyl)sulfamoyl]benzenecarbothioamide
CID 79858546
4-hydrazinyl-N-methyl-N-pyridin-4-ylpyridine-3-sulfonamide
CID 106936229
2-[(2-amino-2-oxoethyl)-(2-carbamothioylphenyl)sulfonylamino]acetamide
CID 62921929
2-benzoyloxyethyl 2-[methyl(phenyl)sulfamoyl]benzoate
CID 30548140
2-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzenecarbothioamide
CID 54995212
2-[methyl-(1-methylpiperidin-3-yl)sulfamoyl]benzenecarbothioamide
CID 62546273

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 2-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide (CID 106935868) is 2-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 2-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 2-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide is CN(c1ccncc1)S(=O)(=O)c1ccccc1C(N)=S.
What is the InChIKey of 2-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide?
The InChIKey is DZYDCFYZBZFRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S2/c1-16(10-6-8-15-9-7-10)20(17,18)12-5-3-2-4-11(12)13(14)19/h2-9H,1H3,(H2,14,19).
What are the key properties of 2-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide?
2-[methyl(pyridin-4-yl)sulfamoyl]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 2-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 106935868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).