N-(4-methylquinolin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

C22H21F3N4S — CID 53257121

IUPACN-(4-methylquinolin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESCc1cc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc12
InChIInChI=1S/C22H21F3N4S/c1-15-13-20(26-19-8-3-2-7-18(15)19)27-21(30)29-11-9-28(10-12-29)17-6-4-5-16(14-17)22(23,24)25/h2-8,13-14H,9-12H2,1H3,(H,26,27,30)
InChIKeyIHAALOSTTDBLBM-UHFFFAOYSA-N
MW430.50 g/mol
LogP5.08
Rot. Bonds2

About N-(4-methylquinolin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

N-(4-methylquinolin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 53257121) has the molecular formula C22H21F3N4S and a molecular weight of 430.50 g/mol. Its IUPAC name is N-(4-methylquinolin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-methylquinolin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID53257121
Molecular FormulaC22H21F3N4S
Molecular Weight430.50 g/mol
Exact Mass430.14
IUPAC NameN-(4-methylquinolin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESCc1cc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc12
InChIInChI=1S/C22H21F3N4S/c1-15-13-20(26-19-8-3-2-7-18(15)19)27-21(30)29-11-9-28(10-12-29)17-6-4-5-16(14-17)22(23,24)25/h2-8,13-14H,9-12H2,1H3,(H,26,27,30)
InChIKeyIHAALOSTTDBLBM-UHFFFAOYSA-N
XLogP5.08
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylquinolin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of N-(4-methylquinolin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 53257121) is N-(4-methylquinolin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-methylquinolin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(4-methylquinolin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is Cc1cc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc12.
What is the InChIKey of N-(4-methylquinolin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is IHAALOSTTDBLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4S/c1-15-13-20(26-19-8-3-2-7-18(15)19)27-21(30)29-11-9-28(10-12-29)17-6-4-5-16(14-17)22(23,24)25/h2-8,13-14H,9-12H2,1H3,(H,26,27,30).
What are the key properties of N-(4-methylquinolin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
N-(4-methylquinolin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 430.50 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylquinolin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 53257121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).