N-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

C17H22F3N3OS — CID 2957402

IUPACN-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1cccc(N2CCN(C(=S)NCC3CCCO3)CC2)c1
InChIInChI=1S/C17H22F3N3OS/c18-17(19,20)13-3-1-4-14(11-13)22-6-8-23(9-7-22)16(25)21-12-15-5-2-10-24-15/h1,3-4,11,15H,2,5-10,12H2,(H,21,25)
InChIKeyGCEIBLLNWJRDPK-UHFFFAOYSA-N
MW373.44 g/mol
LogP2.88
Rot. Bonds3

About N-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

N-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 2957402) has the molecular formula C17H22F3N3OS and a molecular weight of 373.44 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID2957402
Molecular FormulaC17H22F3N3OS
Molecular Weight373.44 g/mol
Exact Mass373.14
IUPAC NameN-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1cccc(N2CCN(C(=S)NCC3CCCO3)CC2)c1
InChIInChI=1S/C17H22F3N3OS/c18-17(19,20)13-3-1-4-14(11-13)22-6-8-23(9-7-22)16(25)21-12-15-5-2-10-24-15/h1,3-4,11,15H,2,5-10,12H2,(H,21,25)
InChIKeyGCEIBLLNWJRDPK-UHFFFAOYSA-N
XLogP2.88
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 52.88
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-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 2957402) is N-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is FC(F)(F)c1cccc(N2CCN(C(=S)NCC3CCCO3)CC2)c1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is GCEIBLLNWJRDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3OS/c18-17(19,20)13-3-1-4-14(11-13)22-6-8-23(9-7-22)16(25)21-12-15-5-2-10-24-15/h1,3-4,11,15H,2,5-10,12H2,(H,21,25).
What are the key properties of N-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
N-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 373.44 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 2957402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).