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

C21H19F3N4S — CID 53257113

IUPACN-isoquinolin-3-yl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1cccc(N2CCN(C(=S)Nc3cc4ccccc4cn3)CC2)c1
InChIInChI=1S/C21H19F3N4S/c22-21(23,24)17-6-3-7-18(13-17)27-8-10-28(11-9-27)20(29)26-19-12-15-4-1-2-5-16(15)14-25-19/h1-7,12-14H,8-11H2,(H,25,26,29)
InChIKeyXBSIVIJQFPONIM-UHFFFAOYSA-N
MW416.47 g/mol
LogP4.77
Rot. Bonds2

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

N-isoquinolin-3-yl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 53257113) has the molecular formula C21H19F3N4S and a molecular weight of 416.47 g/mol. Its IUPAC name is N-isoquinolin-3-yl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-isoquinolin-3-yl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID53257113
Molecular FormulaC21H19F3N4S
Molecular Weight416.47 g/mol
Exact Mass416.13
IUPAC NameN-isoquinolin-3-yl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1cccc(N2CCN(C(=S)Nc3cc4ccccc4cn3)CC2)c1
InChIInChI=1S/C21H19F3N4S/c22-21(23,24)17-6-3-7-18(13-17)27-8-10-28(11-9-27)20(29)26-19-12-15-4-1-2-5-16(15)14-25-19/h1-7,12-14H,8-11H2,(H,25,26,29)
InChIKeyXBSIVIJQFPONIM-UHFFFAOYSA-N
XLogP4.77
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.77
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-isoquinolin-3-yl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of N-isoquinolin-3-yl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 53257113) is N-isoquinolin-3-yl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-isoquinolin-3-yl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for N-isoquinolin-3-yl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is FC(F)(F)c1cccc(N2CCN(C(=S)Nc3cc4ccccc4cn3)CC2)c1.
What is the InChIKey of N-isoquinolin-3-yl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is XBSIVIJQFPONIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4S/c22-21(23,24)17-6-3-7-18(13-17)27-8-10-28(11-9-27)20(29)26-19-12-15-4-1-2-5-16(15)14-25-19/h1-7,12-14H,8-11H2,(H,25,26,29).
What are the key properties of N-isoquinolin-3-yl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
N-isoquinolin-3-yl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 416.47 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-isoquinolin-3-yl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 53257113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).