2-[[2-(trifluoromethyl)phenyl]methylamino]pyridine-4-carbothioamide

C14H12F3N3S — CID 62881671

IUPAC2-[[2-(trifluoromethyl)phenyl]methylamino]pyridine-4-carbothioamide
SMILESNC(=S)c1ccnc(NCc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C14H12F3N3S/c15-14(16,17)11-4-2-1-3-10(11)8-20-12-7-9(13(18)21)5-6-19-12/h1-7H,8H2,(H2,18,21)(H,19,20)
InChIKeyUMFOMCVCAQINAS-UHFFFAOYSA-N
MW311.33 g/mol
LogP3.35
Rot. Bonds4

About 2-[[2-(trifluoromethyl)phenyl]methylamino]pyridine-4-carbothioamide

2-[[2-(trifluoromethyl)phenyl]methylamino]pyridine-4-carbothioamide (PubChem CID 62881671) has the molecular formula C14H12F3N3S and a molecular weight of 311.33 g/mol. Its IUPAC name is 2-[[2-(trifluoromethyl)phenyl]methylamino]pyridine-4-carbothioamide.

Molecular Properties

Compound Name2-[[2-(trifluoromethyl)phenyl]methylamino]pyridine-4-carbothioamide
PubChem CID62881671
Molecular FormulaC14H12F3N3S
Molecular Weight311.33 g/mol
Exact Mass311.07
IUPAC Name2-[[2-(trifluoromethyl)phenyl]methylamino]pyridine-4-carbothioamide
SMILESNC(=S)c1ccnc(NCc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C14H12F3N3S/c15-14(16,17)11-4-2-1-3-10(11)8-20-12-7-9(13(18)21)5-6-19-12/h1-7H,8H2,(H2,18,21)(H,19,20)
InChIKeyUMFOMCVCAQINAS-UHFFFAOYSA-N
XLogP3.35
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 53.35
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-(naphthalen-1-ylmethylamino)pyridine-4-carbothioamide
CID 62370127
2-(benzylamino)pyridine-4-carbothioamide
CID 24710183
2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carbothioamide
CID 107547347
2-(1,2-oxazol-5-ylmethylamino)pyridine-4-carbothioamide
CID 106418162
2-[(4-ethylphenyl)methylamino]pyridine-4-carbothioamide
CID 106899895
2-(1,2-oxazol-3-ylmethylamino)pyridine-4-carbothioamide
CID 81177193
2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 62880800
6-[[2-(trifluoromethyl)phenyl]methylamino]pyridazine-3-carboxamide
CID 79109187
2-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 116795864
2-(2-pyridin-2-ylethylamino)pyridine-4-carbothioamide
CID 24696486
2-N,2-N-dimethyl-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 64830673
2-[(3-chloro-4-fluorophenyl)methylamino]pyridine-4-carbothioamide
CID 62538283

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(trifluoromethyl)phenyl]methylamino]pyridine-4-carbothioamide?
The IUPAC name of 2-[[2-(trifluoromethyl)phenyl]methylamino]pyridine-4-carbothioamide (CID 62881671) is 2-[[2-(trifluoromethyl)phenyl]methylamino]pyridine-4-carbothioamide.
What is the SMILES notation for 2-[[2-(trifluoromethyl)phenyl]methylamino]pyridine-4-carbothioamide?
The canonical SMILES for 2-[[2-(trifluoromethyl)phenyl]methylamino]pyridine-4-carbothioamide is NC(=S)c1ccnc(NCc2ccccc2C(F)(F)F)c1.
What is the InChIKey of 2-[[2-(trifluoromethyl)phenyl]methylamino]pyridine-4-carbothioamide?
The InChIKey is UMFOMCVCAQINAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3S/c15-14(16,17)11-4-2-1-3-10(11)8-20-12-7-9(13(18)21)5-6-19-12/h1-7H,8H2,(H2,18,21)(H,19,20).
What are the key properties of 2-[[2-(trifluoromethyl)phenyl]methylamino]pyridine-4-carbothioamide?
2-[[2-(trifluoromethyl)phenyl]methylamino]pyridine-4-carbothioamide has a molecular weight of 311.33 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(trifluoromethyl)phenyl]methylamino]pyridine-4-carbothioamide is sourced from PubChem (CID 62881671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).