ethyl 1-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decane-3-carboxylate

C18H22N2O3S — CID 3889161

IUPACethyl 1-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)N1C(=O)C2(CCCCC2)N(c2ccc(C)cc2)C1=S
InChIInChI=1S/C18H22N2O3S/c1-3-23-17(22)19-15(21)18(11-5-4-6-12-18)20(16(19)24)14-9-7-13(2)8-10-14/h7-10H,3-6,11-12H2,1-2H3
InChIKeyMOGFXVAPEOTVNG-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.79
Rot. Bonds2

About ethyl 1-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decane-3-carboxylate

ethyl 1-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decane-3-carboxylate (PubChem CID 3889161) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is ethyl 1-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decane-3-carboxylate
PubChem CID3889161
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Nameethyl 1-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)N1C(=O)C2(CCCCC2)N(c2ccc(C)cc2)C1=S
InChIInChI=1S/C18H22N2O3S/c1-3-23-17(22)19-15(21)18(11-5-4-6-12-18)20(16(19)24)14-9-7-13(2)8-10-14/h7-10H,3-6,11-12H2,1-2H3
InChIKeyMOGFXVAPEOTVNG-UHFFFAOYSA-N
XLogP3.79
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decane-3-carboxylate?
The IUPAC name of ethyl 1-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decane-3-carboxylate (CID 3889161) is ethyl 1-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for ethyl 1-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decane-3-carboxylate is CCOC(=O)N1C(=O)C2(CCCCC2)N(c2ccc(C)cc2)C1=S.
What is the InChIKey of ethyl 1-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decane-3-carboxylate?
The InChIKey is MOGFXVAPEOTVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-3-23-17(22)19-15(21)18(11-5-4-6-12-18)20(16(19)24)14-9-7-13(2)8-10-14/h7-10H,3-6,11-12H2,1-2H3.
What are the key properties of ethyl 1-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decane-3-carboxylate?
ethyl 1-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decane-3-carboxylate has a molecular weight of 346.45 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 3889161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).