S-[(2,4-difluorophenyl)methyl] piperazine-1-carbothioate

C12H14F2N2OS — CID 87713906

IUPACS-[(2,4-difluorophenyl)methyl] piperazine-1-carbothioate
SMILESO=C(SCc1ccc(F)cc1F)N1CCNCC1
InChIInChI=1S/C12H14F2N2OS/c13-10-2-1-9(11(14)7-10)8-18-12(17)16-5-3-15-4-6-16/h1-2,7,15H,3-6,8H2
InChIKeyVLISVDDRRQLNKA-UHFFFAOYSA-N
MW272.32 g/mol
LogP2.22
Rot. Bonds2

About S-[(2,4-difluorophenyl)methyl] piperazine-1-carbothioate

S-[(2,4-difluorophenyl)methyl] piperazine-1-carbothioate (PubChem CID 87713906) has the molecular formula C12H14F2N2OS and a molecular weight of 272.32 g/mol. Its IUPAC name is S-[(2,4-difluorophenyl)methyl] piperazine-1-carbothioate.

Molecular Properties

Compound NameS-[(2,4-difluorophenyl)methyl] piperazine-1-carbothioate
PubChem CID87713906
Molecular FormulaC12H14F2N2OS
Molecular Weight272.32 g/mol
Exact Mass272.08
IUPAC NameS-[(2,4-difluorophenyl)methyl] piperazine-1-carbothioate
SMILESO=C(SCc1ccc(F)cc1F)N1CCNCC1
InChIInChI=1S/C12H14F2N2OS/c13-10-2-1-9(11(14)7-10)8-18-12(17)16-5-3-15-4-6-16/h1-2,7,15H,3-6,8H2
InChIKeyVLISVDDRRQLNKA-UHFFFAOYSA-N
XLogP2.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 52.22
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

N4-(2-[[3-(trifluoromethyl)benzyl]thio]ethyl)thiomorpholine-4-carboxamide
CID 609524
5-[(3,4-Difluorophenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione
CID 166951841
2-Benzylsulfanyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 49718290
S-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl] piperazine-1-carbothioate
CID 87713304
S-[(4-fluorophenyl)methyl] piperazine-1-carbothioate
CID 87713365
S-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl] piperazine-1-carbothioate;hydrochloride
CID 87713938
S-propan-2-yl 3-(4-fluorophenyl)piperazine-1-carbothioate
CID 156449703
S-methyl 3-[(4-fluorophenyl)methyl]piperazine-1-carbothioate
CID 163734383
5-[(2,4-Difluorophenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione
CID 166951763
2-[3-[(2-Fluorophenyl)methylsulfanyl]propanoylamino]ethyl-dimethylazanium
CID 3635906
N-[2-(dimethylamino)ethyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide
CID 3635907
1-{[(4-Fluorobenzyl)thio]acetyl}-4-methylpiperazine
CID 6460973

Frequently Asked Questions

What is the IUPAC name of S-[(2,4-difluorophenyl)methyl] piperazine-1-carbothioate?
The IUPAC name of S-[(2,4-difluorophenyl)methyl] piperazine-1-carbothioate (CID 87713906) is S-[(2,4-difluorophenyl)methyl] piperazine-1-carbothioate.
What is the SMILES notation for S-[(2,4-difluorophenyl)methyl] piperazine-1-carbothioate?
The canonical SMILES for S-[(2,4-difluorophenyl)methyl] piperazine-1-carbothioate is O=C(SCc1ccc(F)cc1F)N1CCNCC1.
What is the InChIKey of S-[(2,4-difluorophenyl)methyl] piperazine-1-carbothioate?
The InChIKey is VLISVDDRRQLNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2OS/c13-10-2-1-9(11(14)7-10)8-18-12(17)16-5-3-15-4-6-16/h1-2,7,15H,3-6,8H2.
What are the key properties of S-[(2,4-difluorophenyl)methyl] piperazine-1-carbothioate?
S-[(2,4-difluorophenyl)methyl] piperazine-1-carbothioate has a molecular weight of 272.32 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2,4-difluorophenyl)methyl] piperazine-1-carbothioate is sourced from PubChem (CID 87713906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).