ethyl (3R)-1-(2-phenylethylcarbamothioyl)piperidine-3-carboxylate

C17H24N2O2S — CID 939416

IUPACethyl (3R)-1-(2-phenylethylcarbamothioyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=S)NCCc2ccccc2)C1
InChIInChI=1S/C17H24N2O2S/c1-2-21-16(20)15-9-6-12-19(13-15)17(22)18-11-10-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3,(H,18,22)/t15-/m1/s1
InChIKeyAWRCHCDKBHDJPW-OAHLLOKOSA-N
MW320.46 g/mol
LogP2.38
Rot. Bonds5

About ethyl (3R)-1-(2-phenylethylcarbamothioyl)piperidine-3-carboxylate

ethyl (3R)-1-(2-phenylethylcarbamothioyl)piperidine-3-carboxylate (PubChem CID 939416) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is ethyl (3R)-1-(2-phenylethylcarbamothioyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(2-phenylethylcarbamothioyl)piperidine-3-carboxylate
PubChem CID939416
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Nameethyl (3R)-1-(2-phenylethylcarbamothioyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=S)NCCc2ccccc2)C1
InChIInChI=1S/C17H24N2O2S/c1-2-21-16(20)15-9-6-12-19(13-15)17(22)18-11-10-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3,(H,18,22)/t15-/m1/s1
InChIKeyAWRCHCDKBHDJPW-OAHLLOKOSA-N
XLogP2.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(2-phenylethylcarbamothioyl)piperidine-3-carboxylate
CID 3789651
ethyl 1-[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994036
ethyl (3S)-1-(2-phenylethyl)piperidine-3-carboxylate
CID 783175
[2-oxo-2-(2-phenylethylamino)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426064
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
ethyl 1-(3-phenylpropyl)piperidine-3-carboxylate;hydrochloride
CID 6603291
ethyl 1-[N-[3-[benzyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994785
ethyl (3S)-1-[(3-methylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 7943280
ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate
CID 103783546
ethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 899552
ethyl 1-[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993561
ethyl 1-(2-amino-2-phenylacetyl)piperidine-3-carboxylate
CID 76892741

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(2-phenylethylcarbamothioyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(2-phenylethylcarbamothioyl)piperidine-3-carboxylate (CID 939416) is ethyl (3R)-1-(2-phenylethylcarbamothioyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(2-phenylethylcarbamothioyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(2-phenylethylcarbamothioyl)piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=S)NCCc2ccccc2)C1.
What is the InChIKey of ethyl (3R)-1-(2-phenylethylcarbamothioyl)piperidine-3-carboxylate?
The InChIKey is AWRCHCDKBHDJPW-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-2-21-16(20)15-9-6-12-19(13-15)17(22)18-11-10-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3,(H,18,22)/t15-/m1/s1.
What are the key properties of ethyl (3R)-1-(2-phenylethylcarbamothioyl)piperidine-3-carboxylate?
ethyl (3R)-1-(2-phenylethylcarbamothioyl)piperidine-3-carboxylate has a molecular weight of 320.46 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(2-phenylethylcarbamothioyl)piperidine-3-carboxylate is sourced from PubChem (CID 939416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).