ethyl 1-(4-carbamothioylphenyl)piperidine-2-carboxylate

C15H20N2O2S — CID 43648340

IUPACethyl 1-(4-carbamothioylphenyl)piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1c1ccc(C(N)=S)cc1
InChIInChI=1S/C15H20N2O2S/c1-2-19-15(18)13-5-3-4-10-17(13)12-8-6-11(7-9-12)14(16)20/h6-9,13H,2-5,10H2,1H3,(H2,16,20)
InChIKeyVUYGWXZDSIIHRX-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.24
Rot. Bonds4

About ethyl 1-(4-carbamothioylphenyl)piperidine-2-carboxylate

ethyl 1-(4-carbamothioylphenyl)piperidine-2-carboxylate (PubChem CID 43648340) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is ethyl 1-(4-carbamothioylphenyl)piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-carbamothioylphenyl)piperidine-2-carboxylate
PubChem CID43648340
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Nameethyl 1-(4-carbamothioylphenyl)piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1c1ccc(C(N)=S)cc1
InChIInChI=1S/C15H20N2O2S/c1-2-19-15(18)13-5-3-4-10-17(13)12-8-6-11(7-9-12)14(16)20/h6-9,13H,2-5,10H2,1H3,(H2,16,20)
InChIKeyVUYGWXZDSIIHRX-UHFFFAOYSA-N
XLogP2.24
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(4-aminophenyl)piperidine-2-carboxylate
CID 21070762
ethyl 1-(4-sulfamoylphenyl)pyrrolidine-2-carboxylate
CID 62006690
ethyl 1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidine-2-carboxylate
CID 107546692
ethyl 1-(2-carbamothioylphenyl)pyrrolidine-2-carboxylate
CID 55006616
ethyl 1-(4-bromo-2-carbamothioylphenyl)piperidine-2-carboxylate
CID 114891388
ethyl 1-(2-carbamothioyl-5-methoxyphenyl)pyrrolidine-2-carboxylate
CID 81298172
ethyl 1-(2-hydroxycyclopentyl)piperidine-2-carboxylate
CID 115279765
ethyl (2R)-1-chloropiperidine-2-carboxylate
CID 124514605
ethyl 1-(6-amino-2-pyridinyl)piperidine-2-carboxylate
CID 80647768
methyl 1-(6-carbamothioyl-3-pyridinyl)piperidine-2-carboxylate
CID 115534797
ethyl 1-(4-aminobenzoyl)piperidine-2-carboxylate
CID 43648283
ethyl 1-(3-methyl-4-pyridinyl)piperidine-2-carboxylate
CID 113331444

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-carbamothioylphenyl)piperidine-2-carboxylate?
The IUPAC name of ethyl 1-(4-carbamothioylphenyl)piperidine-2-carboxylate (CID 43648340) is ethyl 1-(4-carbamothioylphenyl)piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(4-carbamothioylphenyl)piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-(4-carbamothioylphenyl)piperidine-2-carboxylate is CCOC(=O)C1CCCCN1c1ccc(C(N)=S)cc1.
What is the InChIKey of ethyl 1-(4-carbamothioylphenyl)piperidine-2-carboxylate?
The InChIKey is VUYGWXZDSIIHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-2-19-15(18)13-5-3-4-10-17(13)12-8-6-11(7-9-12)14(16)20/h6-9,13H,2-5,10H2,1H3,(H2,16,20).
What are the key properties of ethyl 1-(4-carbamothioylphenyl)piperidine-2-carboxylate?
ethyl 1-(4-carbamothioylphenyl)piperidine-2-carboxylate has a molecular weight of 292.40 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-carbamothioylphenyl)piperidine-2-carboxylate is sourced from PubChem (CID 43648340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).