N-(2,4-dimethylphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carbothioamide

C19H22F3N5S — CID 2796046

IUPACN-(2,4-dimethylphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCC(Nc3nccc(C(F)(F)F)n3)CC2)c(C)c1
InChIInChI=1S/C19H22F3N5S/c1-12-3-4-15(13(2)11-12)25-18(28)27-9-6-14(7-10-27)24-17-23-8-5-16(26-17)19(20,21)22/h3-5,8,11,14H,6-7,9-10H2,1-2H3,(H,25,28)(H,23,24,26)
InChIKeyXVTOOSALLOOFFQ-UHFFFAOYSA-N
MW409.48 g/mol
LogP4.39
Rot. Bonds3

About N-(2,4-dimethylphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carbothioamide

N-(2,4-dimethylphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carbothioamide (PubChem CID 2796046) has the molecular formula C19H22F3N5S and a molecular weight of 409.48 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carbothioamide
PubChem CID2796046
Molecular FormulaC19H22F3N5S
Molecular Weight409.48 g/mol
Exact Mass409.15
IUPAC NameN-(2,4-dimethylphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCC(Nc3nccc(C(F)(F)F)n3)CC2)c(C)c1
InChIInChI=1S/C19H22F3N5S/c1-12-3-4-15(13(2)11-12)25-18(28)27-9-6-14(7-10-27)24-17-23-8-5-16(26-17)19(20,21)22/h3-5,8,11,14H,6-7,9-10H2,1-2H3,(H,25,28)(H,23,24,26)
InChIKeyXVTOOSALLOOFFQ-UHFFFAOYSA-N
XLogP4.39
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 89480837
N-(2,4-dimethylphenyl)-4-[methyl-[(1R,2R)-2-methylcyclohexyl]amino]piperidine-1-carbothioamide
CID 92696986
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2,4-dimethylphenyl)piperidine-1-carbothioamide
CID 1430289
methyl 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]azetidine-1-carboxylate
CID 133385767
N-(2,4-dimethylphenyl)-4-ethylpiperazine-1-carbothioamide
CID 19654847
N-(2,4-dimethylphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
CID 1297591
4-N-[4-(trifluoromethyl)pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 18460887
cycloheptyl-[1-[(2,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
CID 4250840
N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 133386927
N-[1-(oxolan-3-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 133381110
methyl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 115616833
N-(1-cyclopentylpyrrolidin-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 133292243

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carbothioamide?
The IUPAC name of N-(2,4-dimethylphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carbothioamide (CID 2796046) is N-(2,4-dimethylphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carbothioamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carbothioamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carbothioamide is Cc1ccc(NC(=S)N2CCC(Nc3nccc(C(F)(F)F)n3)CC2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carbothioamide?
The InChIKey is XVTOOSALLOOFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5S/c1-12-3-4-15(13(2)11-12)25-18(28)27-9-6-14(7-10-27)24-17-23-8-5-16(26-17)19(20,21)22/h3-5,8,11,14H,6-7,9-10H2,1-2H3,(H,25,28)(H,23,24,26).
What are the key properties of N-(2,4-dimethylphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carbothioamide?
N-(2,4-dimethylphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carbothioamide has a molecular weight of 409.48 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carbothioamide is sourced from PubChem (CID 2796046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).