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

C20H18F3N5S — CID 53257102

IUPACN-quinazolin-4-yl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1cccc(N2CCN(C(=S)Nc3ncnc4ccccc34)CC2)c1
InChIInChI=1S/C20H18F3N5S/c21-20(22,23)14-4-3-5-15(12-14)27-8-10-28(11-9-27)19(29)26-18-16-6-1-2-7-17(16)24-13-25-18/h1-7,12-13H,8-11H2,(H,24,25,26,29)
InChIKeyWDLKLAAQZCDKEL-UHFFFAOYSA-N
MW417.46 g/mol
LogP4.17
Rot. Bonds2

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

N-quinazolin-4-yl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 53257102) has the molecular formula C20H18F3N5S and a molecular weight of 417.46 g/mol. Its IUPAC name is N-quinazolin-4-yl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-quinazolin-4-yl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID53257102
Molecular FormulaC20H18F3N5S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC NameN-quinazolin-4-yl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1cccc(N2CCN(C(=S)Nc3ncnc4ccccc34)CC2)c1
InChIInChI=1S/C20H18F3N5S/c21-20(22,23)14-4-3-5-15(12-14)27-8-10-28(11-9-27)19(29)26-18-16-6-1-2-7-17(16)24-13-25-18/h1-7,12-13H,8-11H2,(H,24,25,26,29)
InChIKeyWDLKLAAQZCDKEL-UHFFFAOYSA-N
XLogP4.17
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.17
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-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 8615611
N-cyclohexyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 1429129
N-(4-ethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 17377822
N-(3-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 19654969
4-(3,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 19654664
N-(6-methoxy-1H-benzimidazol-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 134429288
N-[3,5-bis(trifluoromethyl)phenyl]-4-phenylpiperazine-1-carbothioamide
CID 4615067
N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 1295436
N-(2-methoxy-5-phenylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 3856501
4-(3-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 17312667
4-pyrrolidin-1-yl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 122282293
N-(2-methyl-1-oxoisoquinolin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 20910199

Frequently Asked Questions

What is the IUPAC name of N-quinazolin-4-yl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of N-quinazolin-4-yl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 53257102) is N-quinazolin-4-yl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-quinazolin-4-yl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for N-quinazolin-4-yl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is FC(F)(F)c1cccc(N2CCN(C(=S)Nc3ncnc4ccccc34)CC2)c1.
What is the InChIKey of N-quinazolin-4-yl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is WDLKLAAQZCDKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5S/c21-20(22,23)14-4-3-5-15(12-14)27-8-10-28(11-9-27)19(29)26-18-16-6-1-2-7-17(16)24-13-25-18/h1-7,12-13H,8-11H2,(H,24,25,26,29).
What are the key properties of N-quinazolin-4-yl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
N-quinazolin-4-yl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 417.46 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-quinazolin-4-yl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 53257102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).