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

C17H22F3N3S — CID 2205134

IUPACN-cyclopentyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1cccc(N2CCN(C(=S)NC3CCCC3)CC2)c1
InChIInChI=1S/C17H22F3N3S/c18-17(19,20)13-4-3-7-15(12-13)22-8-10-23(11-9-22)16(24)21-14-5-1-2-6-14/h3-4,7,12,14H,1-2,5-6,8-11H2,(H,21,24)
InChIKeyQTSLOJNPZCUYHZ-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.64
Rot. Bonds2

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

N-cyclopentyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 2205134) has the molecular formula C17H22F3N3S and a molecular weight of 357.45 g/mol. Its IUPAC name is N-cyclopentyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-cyclopentyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID2205134
Molecular FormulaC17H22F3N3S
Molecular Weight357.45 g/mol
Exact Mass357.15
IUPAC NameN-cyclopentyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1cccc(N2CCN(C(=S)NC3CCCC3)CC2)c1
InChIInChI=1S/C17H22F3N3S/c18-17(19,20)13-4-3-7-15(12-13)22-8-10-23(11-9-22)16(24)21-14-5-1-2-6-14/h3-4,7,12,14H,1-2,5-6,8-11H2,(H,21,24)
InChIKeyQTSLOJNPZCUYHZ-UHFFFAOYSA-N
XLogP3.64
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-cyclopentyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of N-cyclopentyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 2205134) is N-cyclopentyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-cyclopentyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for N-cyclopentyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is FC(F)(F)c1cccc(N2CCN(C(=S)NC3CCCC3)CC2)c1.
What is the InChIKey of N-cyclopentyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is QTSLOJNPZCUYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3S/c18-17(19,20)13-4-3-7-15(12-13)22-8-10-23(11-9-22)16(24)21-14-5-1-2-6-14/h3-4,7,12,14H,1-2,5-6,8-11H2,(H,21,24).
What are the key properties of N-cyclopentyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
N-cyclopentyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 357.45 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 2205134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).