5-chloro-2-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide

C13H12ClN3S — CID 79044071

IUPAC5-chloro-2-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide
SMILESCc1ncccc1Nc1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C13H12ClN3S/c1-8-11(3-2-6-16-8)17-12-5-4-9(14)7-10(12)13(15)18/h2-7,17H,1H3,(H2,15,18)
InChIKeyUOIDYZGDDSHNSV-UHFFFAOYSA-N
MW277.78 g/mol
LogP3.42
Rot. Bonds3

About 5-chloro-2-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide

5-chloro-2-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide (PubChem CID 79044071) has the molecular formula C13H12ClN3S and a molecular weight of 277.78 g/mol. Its IUPAC name is 5-chloro-2-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide
PubChem CID79044071
Molecular FormulaC13H12ClN3S
Molecular Weight277.78 g/mol
Exact Mass277.04
IUPAC Name5-chloro-2-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide
SMILESCc1ncccc1Nc1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C13H12ClN3S/c1-8-11(3-2-6-16-8)17-12-5-4-9(14)7-10(12)13(15)18/h2-7,17H,1H3,(H2,15,18)
InChIKeyUOIDYZGDDSHNSV-UHFFFAOYSA-N
XLogP3.42
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-4-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide
CID 107935087
5-chloro-2-(2-chloroanilino)benzenecarbothioamide
CID 55223289
5-chloro-2-(2,3-dichloroanilino)benzenecarbothioamide
CID 63518190
5-chloro-2-(2,6-dimethylanilino)benzenecarbothioamide
CID 63518350
5-chloro-2-(2,3-difluoroanilino)benzenecarbothioamide
CID 62494029
5-chloro-2-(2-fluoro-4-methylanilino)benzenecarbothioamide
CID 63518880
5-chloro-2-(2-fluoro-5-methylanilino)benzenecarbothioamide
CID 55224997
5-chloro-2-(2-chloro-5-methylanilino)benzenecarbothioamide
CID 107635512
2-(4-chloro-2-iodoanilino)pyridine-3-carbothioamide
CID 107635581
5-chloro-2-(5-fluoro-2-methylanilino)benzenecarbothioamide
CID 63519745
5-chloro-2-[2-(methoxymethyl)anilino]benzenecarbothioamide
CID 62495055
3-[(2-methyl-3-pyridinyl)amino]pyrazine-2-carbothioamide
CID 79043986

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide?
The IUPAC name of 5-chloro-2-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide (CID 79044071) is 5-chloro-2-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide is Cc1ncccc1Nc1ccc(Cl)cc1C(N)=S.
What is the InChIKey of 5-chloro-2-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide?
The InChIKey is UOIDYZGDDSHNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3S/c1-8-11(3-2-6-16-8)17-12-5-4-9(14)7-10(12)13(15)18/h2-7,17H,1H3,(H2,15,18).
What are the key properties of 5-chloro-2-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide?
5-chloro-2-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide has a molecular weight of 277.78 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide is sourced from PubChem (CID 79044071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).