2-methyl-6-[3-(trifluoromethyl)anilino]pyridine-4-carbothioamide

C14H12F3N3S — CID 114767055

IUPAC2-methyl-6-[3-(trifluoromethyl)anilino]pyridine-4-carbothioamide
SMILESCc1cc(C(N)=S)cc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H12F3N3S/c1-8-5-9(13(18)21)6-12(19-8)20-11-4-2-3-10(7-11)14(15,16)17/h2-7H,1H3,(H2,18,21)(H,19,20)
InChIKeyQCBGVERYONCTCS-UHFFFAOYSA-N
MW311.33 g/mol
LogP3.79
Rot. Bonds3

About 2-methyl-6-[3-(trifluoromethyl)anilino]pyridine-4-carbothioamide

2-methyl-6-[3-(trifluoromethyl)anilino]pyridine-4-carbothioamide (PubChem CID 114767055) has the molecular formula C14H12F3N3S and a molecular weight of 311.33 g/mol. Its IUPAC name is 2-methyl-6-[3-(trifluoromethyl)anilino]pyridine-4-carbothioamide.

Molecular Properties

Compound Name2-methyl-6-[3-(trifluoromethyl)anilino]pyridine-4-carbothioamide
PubChem CID114767055
Molecular FormulaC14H12F3N3S
Molecular Weight311.33 g/mol
Exact Mass311.07
IUPAC Name2-methyl-6-[3-(trifluoromethyl)anilino]pyridine-4-carbothioamide
SMILESCc1cc(C(N)=S)cc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H12F3N3S/c1-8-5-9(13(18)21)6-12(19-8)20-11-4-2-3-10(7-11)14(15,16)17/h2-7H,1H3,(H2,18,21)(H,19,20)
InChIKeyQCBGVERYONCTCS-UHFFFAOYSA-N
XLogP3.79
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 53.79
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

6-methyl-2-[3-(trifluoromethyl)anilino]pyrimidine-4-carbothioamide
CID 107546239
2-(3,4-dimethylanilino)-6-methylpyridine-4-carbothioamide
CID 114767157
6-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carbothioamide
CID 63515166
2-(3-chloro-4-methylanilino)-6-methylpyridine-4-carbothioamide
CID 114767034
2-N-tert-butyl-6-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112924811
2-methyl-6-N-(3-methylphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112877048
2-(2,6-diethylanilino)-6-methylpyridine-4-carbothioamide
CID 114767051
2-chloro-6-[3-(trifluoromethyl)anilino]pyridine-4-carboxylic acid
CID 43343615
2-N,4-N-bis[3-(trifluoromethyl)phenyl]pyridine-2,4-diamine
CID 11696916
2-N-[4-(dimethylamino)phenyl]-6-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112931305
6-methyl-2-N-[3-(trifluoromethyl)phenyl]pyridine-2,3-diamine
CID 79021968
3-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzamide
CID 68969983

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[3-(trifluoromethyl)anilino]pyridine-4-carbothioamide?
The IUPAC name of 2-methyl-6-[3-(trifluoromethyl)anilino]pyridine-4-carbothioamide (CID 114767055) is 2-methyl-6-[3-(trifluoromethyl)anilino]pyridine-4-carbothioamide.
What is the SMILES notation for 2-methyl-6-[3-(trifluoromethyl)anilino]pyridine-4-carbothioamide?
The canonical SMILES for 2-methyl-6-[3-(trifluoromethyl)anilino]pyridine-4-carbothioamide is Cc1cc(C(N)=S)cc(Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-methyl-6-[3-(trifluoromethyl)anilino]pyridine-4-carbothioamide?
The InChIKey is QCBGVERYONCTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3S/c1-8-5-9(13(18)21)6-12(19-8)20-11-4-2-3-10(7-11)14(15,16)17/h2-7H,1H3,(H2,18,21)(H,19,20).
What are the key properties of 2-methyl-6-[3-(trifluoromethyl)anilino]pyridine-4-carbothioamide?
2-methyl-6-[3-(trifluoromethyl)anilino]pyridine-4-carbothioamide has a molecular weight of 311.33 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[3-(trifluoromethyl)anilino]pyridine-4-carbothioamide is sourced from PubChem (CID 114767055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).