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

C22H21F3N4OS — CID 53257148

IUPACN-(4-methoxyquinolin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESCOc1cc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc12
InChIInChI=1S/C22H21F3N4OS/c1-30-19-14-20(26-18-8-3-2-7-17(18)19)27-21(31)29-11-9-28(10-12-29)16-6-4-5-15(13-16)22(23,24)25/h2-8,13-14H,9-12H2,1H3,(H,26,27,31)
InChIKeyBZGXNTRTEMTKMW-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.78
Rot. Bonds3

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

N-(4-methoxyquinolin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 53257148) has the molecular formula C22H21F3N4OS and a molecular weight of 446.50 g/mol. Its IUPAC name is N-(4-methoxyquinolin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-methoxyquinolin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID53257148
Molecular FormulaC22H21F3N4OS
Molecular Weight446.50 g/mol
Exact Mass446.14
IUPAC NameN-(4-methoxyquinolin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESCOc1cc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc12
InChIInChI=1S/C22H21F3N4OS/c1-30-19-14-20(26-18-8-3-2-7-17(18)19)27-21(31)29-11-9-28(10-12-29)16-6-4-5-15(13-16)22(23,24)25/h2-8,13-14H,9-12H2,1H3,(H,26,27,31)
InChIKeyBZGXNTRTEMTKMW-UHFFFAOYSA-N
XLogP4.78
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxyquinolin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of N-(4-methoxyquinolin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 53257148) is N-(4-methoxyquinolin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-methoxyquinolin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(4-methoxyquinolin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is COc1cc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc12.
What is the InChIKey of N-(4-methoxyquinolin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is BZGXNTRTEMTKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4OS/c1-30-19-14-20(26-18-8-3-2-7-17(18)19)27-21(31)29-11-9-28(10-12-29)16-6-4-5-15(13-16)22(23,24)25/h2-8,13-14H,9-12H2,1H3,(H,26,27,31).
What are the key properties of N-(4-methoxyquinolin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
N-(4-methoxyquinolin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 446.50 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyquinolin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 53257148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).