4-(6-oxo-1H-pyridin-2-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

C17H17F3N4OS — CID 166751626

IUPAC4-(6-oxo-1H-pyridin-2-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESO=c1cccc(N2CCN(C(=S)Nc3ccc(C(F)(F)F)cc3)CC2)[nH]1
InChIInChI=1S/C17H17F3N4OS/c18-17(19,20)12-4-6-13(7-5-12)21-16(26)24-10-8-23(9-11-24)14-2-1-3-15(25)22-14/h1-7H,8-11H2,(H,21,26)(H,22,25)
InChIKeyMINXJKMQUGBRMZ-UHFFFAOYSA-N
MW382.41 g/mol
LogP2.91
Rot. Bonds2

About 4-(6-oxo-1H-pyridin-2-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

4-(6-oxo-1H-pyridin-2-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 166751626) has the molecular formula C17H17F3N4OS and a molecular weight of 382.41 g/mol. Its IUPAC name is 4-(6-oxo-1H-pyridin-2-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(6-oxo-1H-pyridin-2-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID166751626
Molecular FormulaC17H17F3N4OS
Molecular Weight382.41 g/mol
Exact Mass382.11
IUPAC Name4-(6-oxo-1H-pyridin-2-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESO=c1cccc(N2CCN(C(=S)Nc3ccc(C(F)(F)F)cc3)CC2)[nH]1
InChIInChI=1S/C17H17F3N4OS/c18-17(19,20)12-4-6-13(7-5-12)21-16(26)24-10-8-23(9-11-24)14-2-1-3-15(25)22-14/h1-7H,8-11H2,(H,21,26)(H,22,25)
InChIKeyMINXJKMQUGBRMZ-UHFFFAOYSA-N
XLogP2.91
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 52.91
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-(3-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 17312667
N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;N-(4-fluorophenyl)-4-(6-oxo-1H-pyridin-2-yl)piperazine-1-carbothioamide
CID 145126828
4-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 17312809
N-[3,5-bis(trifluoromethyl)phenyl]-4-phenylpiperazine-1-carbothioamide
CID 4615067
N-(4-methylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide
CID 4842429
N-(4-tert-butylphenyl)-4-phenylpiperazine-1-carbothioamide
CID 3766128
N-(4-ethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 17377822
N-(3-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 8615611
4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4614489
4-benzhydryl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 4671158
4-(3,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 19654664
N-(4-fluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 8627110

Frequently Asked Questions

What is the IUPAC name of 4-(6-oxo-1H-pyridin-2-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of 4-(6-oxo-1H-pyridin-2-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 166751626) is 4-(6-oxo-1H-pyridin-2-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(6-oxo-1H-pyridin-2-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-(6-oxo-1H-pyridin-2-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is O=c1cccc(N2CCN(C(=S)Nc3ccc(C(F)(F)F)cc3)CC2)[nH]1.
What is the InChIKey of 4-(6-oxo-1H-pyridin-2-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is MINXJKMQUGBRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4OS/c18-17(19,20)12-4-6-13(7-5-12)21-16(26)24-10-8-23(9-11-24)14-2-1-3-15(25)22-14/h1-7H,8-11H2,(H,21,26)(H,22,25).
What are the key properties of 4-(6-oxo-1H-pyridin-2-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
4-(6-oxo-1H-pyridin-2-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 382.41 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-oxo-1H-pyridin-2-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 166751626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).