S-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl] piperazine-1-carbothioate;hydrochloride

C13H15ClF4N2OS — CID 87713938

IUPACS-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl] piperazine-1-carbothioate;hydrochloride
SMILESCl.O=C(SCc1ccc(C(F)(F)F)cc1F)N1CCNCC1
InChIInChI=1S/C13H14F4N2OS.ClH/c14-11-7-10(13(15,16)17)2-1-9(11)8-21-12(20)19-5-3-18-4-6-19;/h1-2,7,18H,3-6,8H2;1H
InChIKeyAYYUSYFDUXXJDW-UHFFFAOYSA-N
MW358.79 g/mol
LogP3.52
Rot. Bonds2

About S-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl] piperazine-1-carbothioate;hydrochloride

S-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl] piperazine-1-carbothioate;hydrochloride (PubChem CID 87713938) has the molecular formula C13H15ClF4N2OS and a molecular weight of 358.79 g/mol. Its IUPAC name is S-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl] piperazine-1-carbothioate;hydrochloride.

Molecular Properties

Compound NameS-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl] piperazine-1-carbothioate;hydrochloride
PubChem CID87713938
Molecular FormulaC13H15ClF4N2OS
Molecular Weight358.79 g/mol
Exact Mass358.05
IUPAC NameS-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl] piperazine-1-carbothioate;hydrochloride
SMILESCl.O=C(SCc1ccc(C(F)(F)F)cc1F)N1CCNCC1
InChIInChI=1S/C13H14F4N2OS.ClH/c14-11-7-10(13(15,16)17)2-1-9(11)8-21-12(20)19-5-3-18-4-6-19;/h1-2,7,18H,3-6,8H2;1H
InChIKeyAYYUSYFDUXXJDW-UHFFFAOYSA-N
XLogP3.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.79
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl] piperazine-1-carbothioate
CID 87713304
S-[(4-fluorophenyl)methyl] piperazine-1-carbothioate
CID 87713365
S-[(2,4-difluorophenyl)methyl] piperazine-1-carbothioate
CID 87713906
2-[(4-Fluorophenyl)methylsulfanyl]-1-(4-methylpiperazin-4-ium-1-yl)ethanone
CID 8054434
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide
CID 8709868
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-oxopiperazin-1-yl)acetamide
CID 8709869
4-(2-{[(4-Fluorophenyl)methyl]sulfanyl}acetyl)piperazin-2-one
CID 31095102
1-{3-[(4-Fluorobenzyl)thio]propanoyl}piperazine
CID 53216072
2-[(4-Fluorophenyl)methylsulfanyl]-1-piperazin-1-ylethanone
CID 53216078
2-(Benzylthio)-1-(4-(2,2,2-trifluoroethyl)piperazin-1-yl)ethanone hydrochloride
CID 71782664
2-[(2-Fluorophenyl)methylsulfanyl]-1-piperazin-1-ylethanone
CID 82305174
1-Piperazin-1-yl-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride
CID 119400517

Frequently Asked Questions

What is the IUPAC name of S-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl] piperazine-1-carbothioate;hydrochloride?
The IUPAC name of S-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl] piperazine-1-carbothioate;hydrochloride (CID 87713938) is S-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl] piperazine-1-carbothioate;hydrochloride.
What is the SMILES notation for S-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl] piperazine-1-carbothioate;hydrochloride?
The canonical SMILES for S-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl] piperazine-1-carbothioate;hydrochloride is Cl.O=C(SCc1ccc(C(F)(F)F)cc1F)N1CCNCC1.
What is the InChIKey of S-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl] piperazine-1-carbothioate;hydrochloride?
The InChIKey is AYYUSYFDUXXJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N2OS.ClH/c14-11-7-10(13(15,16)17)2-1-9(11)8-21-12(20)19-5-3-18-4-6-19;/h1-2,7,18H,3-6,8H2;1H.
What are the key properties of S-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl] piperazine-1-carbothioate;hydrochloride?
S-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl] piperazine-1-carbothioate;hydrochloride has a molecular weight of 358.79 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl] piperazine-1-carbothioate;hydrochloride is sourced from PubChem (CID 87713938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).