2-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide

C13H15F4N3S — CID 79515591

IUPAC2-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H15F4N3S/c14-9-2-1-3-10(11(9)12(18)21)20-6-4-19(5-7-20)8-13(15,16)17/h1-3H,4-8H2,(H2,18,21)
InChIKeyKBLLFHXAVHZHSN-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.14
Rot. Bonds3

About 2-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide

2-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide (PubChem CID 79515591) has the molecular formula C13H15F4N3S and a molecular weight of 321.34 g/mol. Its IUPAC name is 2-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
PubChem CID79515591
Molecular FormulaC13H15F4N3S
Molecular Weight321.34 g/mol
Exact Mass321.09
IUPAC Name2-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H15F4N3S/c14-9-2-1-3-10(11(9)12(18)21)20-6-4-19(5-7-20)8-13(15,16)17/h1-3H,4-8H2,(H2,18,21)
InChIKeyKBLLFHXAVHZHSN-UHFFFAOYSA-N
XLogP2.14
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.14
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

1-(3-(Trifluoromethyl)phenyl)piperazine
CID 4296
TFMPP hydrochloride
CID 3084246
1-(2-(Trifluoromethyl)phenyl)piperazine
CID 2777670
N-allyl-4-[3-(trifluoromethyl)phenyl]-1-piperazinecarbothioamide
CID 2168966
1-(4-(Trifluoromethyl)phenyl)piperazine
CID 121718
(Z)-2-[2-(4-Methylpiperazin-1-Yl)benzyl]diazenecarbothioamide
CID 42608445
{4-[4-(Trifluoromethyl)phenyl]-1-piperazinyl}acetonitrile
CID 850944
1-Methyl-4-[4-(trifluoromethyl)phenyl]piperazine
CID 21363852
[2-(Piperazin-1-yl)phenyl]methanamine
CID 11041581
[2-(Piperidin-1-yl)phenyl]methanamine
CID 2776509
4-(4-(3-(Trifluoromethyl)phenyl)piperazin-1-yl)butan-1-amine
CID 11162411
3-{4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl}propan-1-amine
CID 15229535

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide (CID 79515591) is 2-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide is NC(=S)c1c(F)cccc1N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide?
The InChIKey is KBLLFHXAVHZHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4N3S/c14-9-2-1-3-10(11(9)12(18)21)20-6-4-19(5-7-20)8-13(15,16)17/h1-3H,4-8H2,(H2,18,21).
What are the key properties of 2-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide?
2-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide has a molecular weight of 321.34 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide is sourced from PubChem (CID 79515591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).