2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzenecarbothioamide

C14H12F3N3S — CID 82795390

IUPAC2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzenecarbothioamide
SMILESCc1cc(Nc2ccc(C(F)(F)F)nc2)ccc1C(N)=S
InChIInChI=1S/C14H12F3N3S/c1-8-6-9(2-4-11(8)13(18)21)20-10-3-5-12(19-7-10)14(15,16)17/h2-7,20H,1H3,(H2,18,21)
InChIKeyITRBUORJKHIGKI-UHFFFAOYSA-N
MW311.33 g/mol
LogP3.79
Rot. Bonds3

About 2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzenecarbothioamide

2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzenecarbothioamide (PubChem CID 82795390) has the molecular formula C14H12F3N3S and a molecular weight of 311.33 g/mol. Its IUPAC name is 2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzenecarbothioamide
PubChem CID82795390
Molecular FormulaC14H12F3N3S
Molecular Weight311.33 g/mol
Exact Mass311.07
IUPAC Name2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzenecarbothioamide
SMILESCc1cc(Nc2ccc(C(F)(F)F)nc2)ccc1C(N)=S
InChIInChI=1S/C14H12F3N3S/c1-8-6-9(2-4-11(8)13(18)21)20-10-3-5-12(19-7-10)14(15,16)17/h2-7,20H,1H3,(H2,18,21)
InChIKeyITRBUORJKHIGKI-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

2-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzenecarbothioamide
CID 82817488
4-[(5-fluoro-3-pyridinyl)amino]-2-methylbenzenecarbothioamide
CID 114254846
2-methyl-4-[(1-methylpyrazol-4-yl)amino]benzenecarbothioamide
CID 81276848
4-(4-carbamothioyl-3-methylanilino)benzamide
CID 81279521
2-methyl-4-(3-methylanilino)benzenecarbothioamide
CID 81279626
2-methyl-4-(2,2,2-trifluoroethylamino)benzenecarbothioamide
CID 81278451
5-(3,4-dimethylanilino)pyridine-2-carbothioamide
CID 113320767
5-(4-fluoro-3-methylanilino)pyridine-2-carbothioamide
CID 113320917
2-methyl-4-(methylamino)benzenecarbothioamide
CID 81279250
4-(4-methylanilino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320804
4-[(5-methyl-3-pyridinyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 107585632
4-(2,6-difluoro-3-methylanilino)-2-methylbenzenecarbothioamide
CID 82818839

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzenecarbothioamide?
The IUPAC name of 2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzenecarbothioamide (CID 82795390) is 2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzenecarbothioamide is Cc1cc(Nc2ccc(C(F)(F)F)nc2)ccc1C(N)=S.
What is the InChIKey of 2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzenecarbothioamide?
The InChIKey is ITRBUORJKHIGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3S/c1-8-6-9(2-4-11(8)13(18)21)20-10-3-5-12(19-7-10)14(15,16)17/h2-7,20H,1H3,(H2,18,21).
What are the key properties of 2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzenecarbothioamide?
2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzenecarbothioamide 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-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzenecarbothioamide is sourced from PubChem (CID 82795390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).