3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazine-2-carbothioamide

C11H14F3N5S — CID 62967061

IUPAC3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazine-2-carbothioamide
SMILESNC(=S)c1nccnc1N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H14F3N5S/c12-11(13,14)7-18-3-5-19(6-4-18)10-8(9(15)20)16-1-2-17-10/h1-2H,3-7H2,(H2,15,20)
InChIKeyNKLYOQGPNSCEGB-UHFFFAOYSA-N
MW305.33 g/mol
LogP0.80
Rot. Bonds3

About 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazine-2-carbothioamide

3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazine-2-carbothioamide (PubChem CID 62967061) has the molecular formula C11H14F3N5S and a molecular weight of 305.33 g/mol. Its IUPAC name is 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazine-2-carbothioamide
PubChem CID62967061
Molecular FormulaC11H14F3N5S
Molecular Weight305.33 g/mol
Exact Mass305.09
IUPAC Name3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazine-2-carbothioamide
SMILESNC(=S)c1nccnc1N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H14F3N5S/c12-11(13,14)7-18-3-5-19(6-4-18)10-8(9(15)20)16-1-2-17-10/h1-2H,3-7H2,(H2,15,20)
InChIKeyNKLYOQGPNSCEGB-UHFFFAOYSA-N
XLogP0.80
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazine-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazine-2-carbothioamide?
The IUPAC name of 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazine-2-carbothioamide (CID 62967061) is 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazine-2-carbothioamide.
What is the SMILES notation for 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazine-2-carbothioamide?
The canonical SMILES for 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazine-2-carbothioamide is NC(=S)c1nccnc1N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazine-2-carbothioamide?
The InChIKey is NKLYOQGPNSCEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N5S/c12-11(13,14)7-18-3-5-19(6-4-18)10-8(9(15)20)16-1-2-17-10/h1-2H,3-7H2,(H2,15,20).
What are the key properties of 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazine-2-carbothioamide?
3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazine-2-carbothioamide has a molecular weight of 305.33 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazine-2-carbothioamide is sourced from PubChem (CID 62967061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).