2-[methyl-(3-methylsulfonyl-2-pyridinyl)amino]benzenecarbothioamide

C14H15N3O2S2 — CID 114598441

IUPAC2-[methyl-(3-methylsulfonyl-2-pyridinyl)amino]benzenecarbothioamide
SMILESCN(c1ccccc1C(N)=S)c1ncccc1S(C)(=O)=O
InChIInChI=1S/C14H15N3O2S2/c1-17(11-7-4-3-6-10(11)13(15)20)14-12(21(2,18)19)8-5-9-16-14/h3-9H,1-2H3,(H2,15,20)
InChIKeyRFBZWRGBWQMEHC-UHFFFAOYSA-N
MW321.43 g/mol
LogP1.89
Rot. Bonds4

About 2-[methyl-(3-methylsulfonyl-2-pyridinyl)amino]benzenecarbothioamide

2-[methyl-(3-methylsulfonyl-2-pyridinyl)amino]benzenecarbothioamide (PubChem CID 114598441) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 2-[methyl-(3-methylsulfonyl-2-pyridinyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-[methyl-(3-methylsulfonyl-2-pyridinyl)amino]benzenecarbothioamide
PubChem CID114598441
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC Name2-[methyl-(3-methylsulfonyl-2-pyridinyl)amino]benzenecarbothioamide
SMILESCN(c1ccccc1C(N)=S)c1ncccc1S(C)(=O)=O
InChIInChI=1S/C14H15N3O2S2/c1-17(11-7-4-3-6-10(11)13(15)20)14-12(21(2,18)19)8-5-9-16-14/h3-9H,1-2H3,(H2,15,20)
InChIKeyRFBZWRGBWQMEHC-UHFFFAOYSA-N
XLogP1.89
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[methyl-(2-methylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597154
ethyl 2-[methyl-(3-methylsulfonyl-2-pyridinyl)amino]acetate
CID 114599518
2-[(5,6-dimethyl-1,2,4-triazin-3-yl)-methylamino]benzenecarbothioamide
CID 114786329
2-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide
CID 106935868
2-[methyl(2-methylpropyl)amino]pyridine-3-carbothioamide
CID 43272299
2-[2-methoxyethyl(propan-2-yl)amino]pyridine-3-carbothioamide
CID 82951921
2-[methyl(2-methylsulfonylethyl)sulfamoyl]benzenecarbothioamide
CID 79858546
3-[cyclobutyl(methyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597902
2-[methyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]benzenecarbothioamide
CID 136973267
methyl 2-(2-carbamothioyl-N-methylanilino)acetate
CID 28602163
N'-(2-methoxyethyl)-N'-(3-methylsulfonyl-2-pyridinyl)propane-1,3-diamine
CID 114598399
2-[cyclobutyl-(3-methylsulfonyl-2-pyridinyl)amino]ethanol
CID 102869029

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(3-methylsulfonyl-2-pyridinyl)amino]benzenecarbothioamide?
The IUPAC name of 2-[methyl-(3-methylsulfonyl-2-pyridinyl)amino]benzenecarbothioamide (CID 114598441) is 2-[methyl-(3-methylsulfonyl-2-pyridinyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-[methyl-(3-methylsulfonyl-2-pyridinyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-[methyl-(3-methylsulfonyl-2-pyridinyl)amino]benzenecarbothioamide is CN(c1ccccc1C(N)=S)c1ncccc1S(C)(=O)=O.
What is the InChIKey of 2-[methyl-(3-methylsulfonyl-2-pyridinyl)amino]benzenecarbothioamide?
The InChIKey is RFBZWRGBWQMEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S2/c1-17(11-7-4-3-6-10(11)13(15)20)14-12(21(2,18)19)8-5-9-16-14/h3-9H,1-2H3,(H2,15,20).
What are the key properties of 2-[methyl-(3-methylsulfonyl-2-pyridinyl)amino]benzenecarbothioamide?
2-[methyl-(3-methylsulfonyl-2-pyridinyl)amino]benzenecarbothioamide has a molecular weight of 321.43 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(3-methylsulfonyl-2-pyridinyl)amino]benzenecarbothioamide is sourced from PubChem (CID 114598441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).