4-[(5-methyl-3-pyridinyl)amino]-2-(trifluoromethyl)benzenecarbothioamide

C14H12F3N3S — CID 107585632

IUPAC4-[(5-methyl-3-pyridinyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
SMILESCc1cncc(Nc2ccc(C(N)=S)c(C(F)(F)F)c2)c1
InChIInChI=1S/C14H12F3N3S/c1-8-4-10(7-19-6-8)20-9-2-3-11(13(18)21)12(5-9)14(15,16)17/h2-7,20H,1H3,(H2,18,21)
InChIKeyZYNFFJDDIVMHHC-UHFFFAOYSA-N
MW311.33 g/mol
LogP3.79
Rot. Bonds3

About 4-[(5-methyl-3-pyridinyl)amino]-2-(trifluoromethyl)benzenecarbothioamide

4-[(5-methyl-3-pyridinyl)amino]-2-(trifluoromethyl)benzenecarbothioamide (PubChem CID 107585632) has the molecular formula C14H12F3N3S and a molecular weight of 311.33 g/mol. Its IUPAC name is 4-[(5-methyl-3-pyridinyl)amino]-2-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-[(5-methyl-3-pyridinyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
PubChem CID107585632
Molecular FormulaC14H12F3N3S
Molecular Weight311.33 g/mol
Exact Mass311.07
IUPAC Name4-[(5-methyl-3-pyridinyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
SMILESCc1cncc(Nc2ccc(C(N)=S)c(C(F)(F)F)c2)c1
InChIInChI=1S/C14H12F3N3S/c1-8-4-10(7-19-6-8)20-9-2-3-11(13(18)21)12(5-9)14(15,16)17/h2-7,20H,1H3,(H2,18,21)
InChIKeyZYNFFJDDIVMHHC-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

4-(4-methylanilino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320804
4-(3-iodoanilino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320820
4-[(2,5-dimethylpyrazol-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 43138612
4-[(5-fluoro-3-pyridinyl)amino]-2-methylbenzenecarbothioamide
CID 114254846
4-(2-iodoanilino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43138620
4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320764
4-[(2-methylcyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 62410133
2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzenecarbothioamide
CID 82795390
4-(2-methoxyethylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320770
4-(pentylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320786
5-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-N-methylpyridine-3,5-diamine
CID 104534939
4-(1-cyclopropylethylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43533580

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-3-pyridinyl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 4-[(5-methyl-3-pyridinyl)amino]-2-(trifluoromethyl)benzenecarbothioamide (CID 107585632) is 4-[(5-methyl-3-pyridinyl)amino]-2-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 4-[(5-methyl-3-pyridinyl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 4-[(5-methyl-3-pyridinyl)amino]-2-(trifluoromethyl)benzenecarbothioamide is Cc1cncc(Nc2ccc(C(N)=S)c(C(F)(F)F)c2)c1.
What is the InChIKey of 4-[(5-methyl-3-pyridinyl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is ZYNFFJDDIVMHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3S/c1-8-4-10(7-19-6-8)20-9-2-3-11(13(18)21)12(5-9)14(15,16)17/h2-7,20H,1H3,(H2,18,21).
What are the key properties of 4-[(5-methyl-3-pyridinyl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
4-[(5-methyl-3-pyridinyl)amino]-2-(trifluoromethyl)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 4-[(5-methyl-3-pyridinyl)amino]-2-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 107585632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).