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

C13H14F4N2OS — CID 87713304

IUPACS-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl] piperazine-1-carbothioate
SMILESO=C(SCc1ccc(C(F)(F)F)cc1F)N1CCNCC1
InChIInChI=1S/C13H14F4N2OS/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
InChIKeyVJXLMROPOPKPRD-UHFFFAOYSA-N
MW322.33 g/mol
LogP3.10
Rot. Bonds2

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

S-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl] piperazine-1-carbothioate (PubChem CID 87713304) has the molecular formula C13H14F4N2OS and a molecular weight of 322.33 g/mol. Its IUPAC name is S-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl] piperazine-1-carbothioate.

Molecular Properties

Compound NameS-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl] piperazine-1-carbothioate
PubChem CID87713304
Molecular FormulaC13H14F4N2OS
Molecular Weight322.33 g/mol
Exact Mass322.08
IUPAC NameS-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl] piperazine-1-carbothioate
SMILESO=C(SCc1ccc(C(F)(F)F)cc1F)N1CCNCC1
InChIInChI=1S/C13H14F4N2OS/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
InChIKeyVJXLMROPOPKPRD-UHFFFAOYSA-N
XLogP3.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl] piperazine-1-carbothioate?
The IUPAC name of S-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl] piperazine-1-carbothioate (CID 87713304) is S-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl] piperazine-1-carbothioate.
What is the SMILES notation for S-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl] piperazine-1-carbothioate?
The canonical SMILES for S-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl] piperazine-1-carbothioate is O=C(SCc1ccc(C(F)(F)F)cc1F)N1CCNCC1.
What is the InChIKey of S-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl] piperazine-1-carbothioate?
The InChIKey is VJXLMROPOPKPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N2OS/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.
What are the key properties of S-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl] piperazine-1-carbothioate?
S-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl] piperazine-1-carbothioate has a molecular weight of 322.33 g/mol, XLogP of 3.10, 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 is sourced from PubChem (CID 87713304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).