ethyl 1-[(4-ethylphenyl)carbamothioyl]piperidine-4-carboxylate

C17H24N2O2S — CID 4662250

IUPACethyl 1-[(4-ethylphenyl)carbamothioyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)Nc2ccc(CC)cc2)CC1
InChIInChI=1S/C17H24N2O2S/c1-3-13-5-7-15(8-6-13)18-17(22)19-11-9-14(10-12-19)16(20)21-4-2/h5-8,14H,3-4,9-12H2,1-2H3,(H,18,22)
InChIKeyZSXNHWOVGZEGRW-UHFFFAOYSA-N
MW320.46 g/mol
LogP3.22
Rot. Bonds4

About ethyl 1-[(4-ethylphenyl)carbamothioyl]piperidine-4-carboxylate

ethyl 1-[(4-ethylphenyl)carbamothioyl]piperidine-4-carboxylate (PubChem CID 4662250) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is ethyl 1-[(4-ethylphenyl)carbamothioyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-ethylphenyl)carbamothioyl]piperidine-4-carboxylate
PubChem CID4662250
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Nameethyl 1-[(4-ethylphenyl)carbamothioyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)Nc2ccc(CC)cc2)CC1
InChIInChI=1S/C17H24N2O2S/c1-3-13-5-7-15(8-6-13)18-17(22)19-11-9-14(10-12-19)16(20)21-4-2/h5-8,14H,3-4,9-12H2,1-2H3,(H,18,22)
InChIKeyZSXNHWOVGZEGRW-UHFFFAOYSA-N
XLogP3.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.22
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-[3-(3,4-dimethylanilino)-3-oxopropyl]piperidine-4-carboxylate
CID 740689
Ethyl 1-[3-oxo-3-(4-toluidino)propyl]-4-piperidinecarboxylate
CID 772564
N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]butanamide
CID 851459
Ethyl 1-[(4-methylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 859070
Methyl 2-[4-({[4-benzylpiperidyl]thioxomethyl}amino)phenyl]acetate
CID 1298704
Ethyl 4-[(4-butylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 2193150
Ethyl 4-[(2-propan-2-ylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 2468648
N-(4-methylphenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide
CID 4388618
Methyl (4-{[(4-methylpiperazin-1-yl)carbonothioyl]amino}phenyl)acetate
CID 2196017
Methyl [4-({[3-(hydroxymethyl)piperidin-1-yl]carbonothioyl}amino)phenyl]acetate
CID 2945821
1-[4-(Dimethylamino)benzyl]isonipecotic acid ethyl ester
CID 763998
Methyl 1-(anilinocarbonyl)-4-piperidinecarboxylate
CID 894806

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-ethylphenyl)carbamothioyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(4-ethylphenyl)carbamothioyl]piperidine-4-carboxylate (CID 4662250) is ethyl 1-[(4-ethylphenyl)carbamothioyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4-ethylphenyl)carbamothioyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(4-ethylphenyl)carbamothioyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=S)Nc2ccc(CC)cc2)CC1.
What is the InChIKey of ethyl 1-[(4-ethylphenyl)carbamothioyl]piperidine-4-carboxylate?
The InChIKey is ZSXNHWOVGZEGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-3-13-5-7-15(8-6-13)18-17(22)19-11-9-14(10-12-19)16(20)21-4-2/h5-8,14H,3-4,9-12H2,1-2H3,(H,18,22).
What are the key properties of ethyl 1-[(4-ethylphenyl)carbamothioyl]piperidine-4-carboxylate?
ethyl 1-[(4-ethylphenyl)carbamothioyl]piperidine-4-carboxylate has a molecular weight of 320.46 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-ethylphenyl)carbamothioyl]piperidine-4-carboxylate is sourced from PubChem (CID 4662250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).