2-phenylethyl piperidine-1-carbodithioate

C14H19NS2 — CID 58637360

IUPAC2-phenylethyl piperidine-1-carbodithioate
SMILESS=C(SCCc1ccccc1)N1CCCCC1
InChIInChI=1S/C14H19NS2/c16-14(15-10-5-2-6-11-15)17-12-9-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2
InChIKeySXTOCCWDAZCVLN-UHFFFAOYSA-N
MW265.45 g/mol
LogP3.73
Rot. Bonds3

About 2-phenylethyl piperidine-1-carbodithioate

2-phenylethyl piperidine-1-carbodithioate (PubChem CID 58637360) has the molecular formula C14H19NS2 and a molecular weight of 265.45 g/mol. Its IUPAC name is 2-phenylethyl piperidine-1-carbodithioate.

Molecular Properties

Compound Name2-phenylethyl piperidine-1-carbodithioate
PubChem CID58637360
Molecular FormulaC14H19NS2
Molecular Weight265.45 g/mol
Exact Mass265.10
IUPAC Name2-phenylethyl piperidine-1-carbodithioate
SMILESS=C(SCCc1ccccc1)N1CCCCC1
InChIInChI=1S/C14H19NS2/c16-14(15-10-5-2-6-11-15)17-12-9-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2
InChIKeySXTOCCWDAZCVLN-UHFFFAOYSA-N
XLogP3.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.45
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)ethyl pyrrolidine-1-carbodithioate
CID 78765926
3,3-diphenylbutyl piperidine-1-carbodithioate
CID 91216742
[2-[benzyl(methyl)amino]-2-oxoethyl] piperidine-1-carbodithioate
CID 87047534
benzyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate
CID 118725427
1-(azepan-1-yl)-2-phenylethanethione
CID 19832475
(2-chlorophenyl)methyl piperidine-1-carbodithioate
CID 12003838
[2-oxo-2-(N-phenylanilino)ethyl] piperidine-1-carbodithioate
CID 56735144
(2-methylphenyl)methyl piperidine-1-carbodithioate
CID 150033727
phenyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
CID 87047568
[1-oxo-1-(2-phenylethylamino)propan-2-yl] pyrrolidine-1-carbodithioate
CID 51235045
2-(3-oxo-1H-isoindol-2-yl)ethyl pyrrolidine-1-carbodithioate
CID 766252
[2-[[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 8580961

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl piperidine-1-carbodithioate?
The IUPAC name of 2-phenylethyl piperidine-1-carbodithioate (CID 58637360) is 2-phenylethyl piperidine-1-carbodithioate.
What is the SMILES notation for 2-phenylethyl piperidine-1-carbodithioate?
The canonical SMILES for 2-phenylethyl piperidine-1-carbodithioate is S=C(SCCc1ccccc1)N1CCCCC1.
What is the InChIKey of 2-phenylethyl piperidine-1-carbodithioate?
The InChIKey is SXTOCCWDAZCVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NS2/c16-14(15-10-5-2-6-11-15)17-12-9-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2.
What are the key properties of 2-phenylethyl piperidine-1-carbodithioate?
2-phenylethyl piperidine-1-carbodithioate has a molecular weight of 265.45 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl piperidine-1-carbodithioate is sourced from PubChem (CID 58637360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).