S-[(4-fluorophenyl)methyl] piperazine-1-carbothioate

C12H15FN2OS — CID 87713365

IUPACS-[(4-fluorophenyl)methyl] piperazine-1-carbothioate
SMILESO=C(SCc1ccc(F)cc1)N1CCNCC1
InChIInChI=1S/C12H15FN2OS/c13-11-3-1-10(2-4-11)9-17-12(16)15-7-5-14-6-8-15/h1-4,14H,5-9H2
InChIKeySVFVTBAKLKBJJG-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.08
Rot. Bonds2

About S-[(4-fluorophenyl)methyl] piperazine-1-carbothioate

S-[(4-fluorophenyl)methyl] piperazine-1-carbothioate (PubChem CID 87713365) has the molecular formula C12H15FN2OS and a molecular weight of 254.33 g/mol. Its IUPAC name is S-[(4-fluorophenyl)methyl] piperazine-1-carbothioate.

Molecular Properties

Compound NameS-[(4-fluorophenyl)methyl] piperazine-1-carbothioate
PubChem CID87713365
Molecular FormulaC12H15FN2OS
Molecular Weight254.33 g/mol
Exact Mass254.09
IUPAC NameS-[(4-fluorophenyl)methyl] piperazine-1-carbothioate
SMILESO=C(SCc1ccc(F)cc1)N1CCNCC1
InChIInChI=1S/C12H15FN2OS/c13-11-3-1-10(2-4-11)9-17-12(16)15-7-5-14-6-8-15/h1-4,14H,5-9H2
InChIKeySVFVTBAKLKBJJG-UHFFFAOYSA-N
XLogP2.08
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.08
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-[(4-hydroxyphenyl)methyl] piperazine-1-carbothioate
CID 22220111
S-[(4-methoxyphenyl)methyl] piperazine-1-carbothioate;hydrochloride
CID 87713842
S-[(2,4-difluorophenyl)methyl] piperazine-1-carbothioate;hydrochloride
CID 87713925
S-[[4-(benzylcarbamoyloxy)phenyl]methyl] piperazine-1-carbothioate
CID 10178157
N-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxamide
CID 166237784
3-[(4-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980411
1-(1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one
CID 82091540
N-[4-(4-fluorophenyl)butyl]piperazine-1-carboxamide
CID 70476993
2-(4-fluorophenyl)-1-(3-piperazin-1-ylazetidin-1-yl)ethanone
CID 66195575
3-(4-fluorophenoxy)-1-piperazin-1-ylpropan-1-one
CID 39256403
N-(4-fluorophenyl)-2-(2-oxo-2-piperazin-1-ylethyl)sulfanylacetamide
CID 39161773
2-(2,5-difluorophenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119401623

Frequently Asked Questions

What is the IUPAC name of S-[(4-fluorophenyl)methyl] piperazine-1-carbothioate?
The IUPAC name of S-[(4-fluorophenyl)methyl] piperazine-1-carbothioate (CID 87713365) is S-[(4-fluorophenyl)methyl] piperazine-1-carbothioate.
What is the SMILES notation for S-[(4-fluorophenyl)methyl] piperazine-1-carbothioate?
The canonical SMILES for S-[(4-fluorophenyl)methyl] piperazine-1-carbothioate is O=C(SCc1ccc(F)cc1)N1CCNCC1.
What is the InChIKey of S-[(4-fluorophenyl)methyl] piperazine-1-carbothioate?
The InChIKey is SVFVTBAKLKBJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2OS/c13-11-3-1-10(2-4-11)9-17-12(16)15-7-5-14-6-8-15/h1-4,14H,5-9H2.
What are the key properties of S-[(4-fluorophenyl)methyl] piperazine-1-carbothioate?
S-[(4-fluorophenyl)methyl] piperazine-1-carbothioate has a molecular weight of 254.33 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(4-fluorophenyl)methyl] piperazine-1-carbothioate is sourced from PubChem (CID 87713365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).