2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide

C13H16F3N3S — CID 62966714

IUPAC2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
SMILESNC(=S)c1ccccc1N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H16F3N3S/c14-13(15,16)9-18-5-7-19(8-6-18)11-4-2-1-3-10(11)12(17)20/h1-4H,5-9H2,(H2,17,20)
InChIKeyCCGLZNRLJPJCLY-UHFFFAOYSA-N
MW303.35 g/mol
LogP2.01
Rot. Bonds3

About 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide

2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide (PubChem CID 62966714) has the molecular formula C13H16F3N3S and a molecular weight of 303.35 g/mol. Its IUPAC name is 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
PubChem CID62966714
Molecular FormulaC13H16F3N3S
Molecular Weight303.35 g/mol
Exact Mass303.10
IUPAC Name2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
SMILESNC(=S)c1ccccc1N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H16F3N3S/c14-13(15,16)9-18-5-7-19(8-6-18)11-4-2-1-3-10(11)12(17)20/h1-4H,5-9H2,(H2,17,20)
InChIKeyCCGLZNRLJPJCLY-UHFFFAOYSA-N
XLogP2.01
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
CID 63673242
2-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
CID 79515591
2-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
CID 115368294
2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
CID 81269941
2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanamine
CID 63784808
2-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide
CID 61443000
2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzaldehyde
CID 62968933
2-(1,4-thiazepan-4-yl)benzenecarbothioamide
CID 61419535
2-(4-methylpiperidin-1-yl)benzenecarbothioamide
CID 28600850
2-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline
CID 104834492
3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazine-2-carbothioamide
CID 62967061
2-[4-(2,2-dimethylpropyl)piperazin-1-yl]benzoic acid
CID 28802287

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide?
The IUPAC name of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide (CID 62966714) is 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide.
What is the SMILES notation for 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide?
The canonical SMILES for 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide is NC(=S)c1ccccc1N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide?
The InChIKey is CCGLZNRLJPJCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3S/c14-13(15,16)9-18-5-7-19(8-6-18)11-4-2-1-3-10(11)12(17)20/h1-4H,5-9H2,(H2,17,20).
What are the key properties of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide?
2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide has a molecular weight of 303.35 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide is sourced from PubChem (CID 62966714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).