N-(3-chloro-4-fluorophenyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbothioamide

C16H14ClF4N5S — CID 2795590

IUPACN-(3-chloro-4-fluorophenyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbothioamide
SMILESFc1ccc(NC(=S)N2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1Cl
InChIInChI=1S/C16H14ClF4N5S/c17-11-9-10(1-2-12(11)18)23-15(27)26-7-5-25(6-8-26)14-22-4-3-13(24-14)16(19,20)21/h1-4,9H,5-8H2,(H,23,27)
InChIKeyHTRFOKKCSWZXCA-UHFFFAOYSA-N
MW419.84 g/mol
LogP3.81
Rot. Bonds2

About N-(3-chloro-4-fluorophenyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbothioamide

N-(3-chloro-4-fluorophenyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbothioamide (PubChem CID 2795590) has the molecular formula C16H14ClF4N5S and a molecular weight of 419.84 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbothioamide
PubChem CID2795590
Molecular FormulaC16H14ClF4N5S
Molecular Weight419.84 g/mol
Exact Mass419.06
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbothioamide
SMILESFc1ccc(NC(=S)N2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1Cl
InChIInChI=1S/C16H14ClF4N5S/c17-11-9-10(1-2-12(11)18)23-15(27)26-7-5-25(6-8-26)14-22-4-3-13(24-14)16(19,20)21/h1-4,9H,5-8H2,(H,23,27)
InChIKeyHTRFOKKCSWZXCA-UHFFFAOYSA-N
XLogP3.81
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-4-methylpiperazine-1-carbothioamide
CID 4225645
N-(3-chloro-4-fluorophenyl)-4-pyrazin-2-ylpiperazine-1-carbothioamide
CID 3794347
N-(3-chloro-4-fluorophenyl)-4-pyridin-1-ium-4-ylpiperazine-1-carbothioamide
CID 9095864
N-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
CID 972273
N-(3-chloro-4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108951000
4-(5-chloro-2-methylphenyl)-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 19655017
N-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 8561289
N-(3,4-dichlorophenyl)-4-pyrazin-2-ylpiperazine-1-carbothioamide
CID 3600467
N-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide
CID 7325124
N-(3,4-dichlorophenyl)-4-methylpiperazin-4-ium-1-carbothioamide
CID 4744709
N-(3-chloro-4-fluorophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19574283
2-chloro-4-[[4-(4-chloro-2-fluorophenyl)piperazine-1-carbothioyl]amino]benzoic acid
CID 177332601

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbothioamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbothioamide (CID 2795590) is N-(3-chloro-4-fluorophenyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbothioamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbothioamide is Fc1ccc(NC(=S)N2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbothioamide?
The InChIKey is HTRFOKKCSWZXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF4N5S/c17-11-9-10(1-2-12(11)18)23-15(27)26-7-5-25(6-8-26)14-22-4-3-13(24-14)16(19,20)21/h1-4,9H,5-8H2,(H,23,27).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbothioamide?
N-(3-chloro-4-fluorophenyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbothioamide has a molecular weight of 419.84 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 2795590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).