ethyl 4-(4-chlorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate

C14H15ClN2O2S — CID 5072602

IUPACethyl 4-(4-chlorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=S)NC(c2ccc(Cl)cc2)C1C(=O)OCC
InChIInChI=1S/C14H15ClN2O2S/c1-3-19-13(18)11-8(2)16-14(20)17-12(11)9-4-6-10(15)7-5-9/h4-7,11-12H,2-3H2,1H3,(H2,16,17,20)
InChIKeyKAVNAHOMWOPMEY-UHFFFAOYSA-N
MW310.81 g/mol
LogP2.55
Rot. Bonds3

About ethyl 4-(4-chlorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate

ethyl 4-(4-chlorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate (PubChem CID 5072602) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
PubChem CID5072602
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Nameethyl 4-(4-chlorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=S)NC(c2ccc(Cl)cc2)C1C(=O)OCC
InChIInChI=1S/C14H15ClN2O2S/c1-3-19-13(18)11-8(2)16-14(20)17-12(11)9-4-6-10(15)7-5-9/h4-7,11-12H,2-3H2,1H3,(H2,16,17,20)
InChIKeyKAVNAHOMWOPMEY-UHFFFAOYSA-N
XLogP2.55
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-methylidene-6-(5-methylthiophen-2-yl)-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 3479126
2-methylpropyl (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2142512
2-methoxyethyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2188228
2,2,2-trichloroethyl 4-(4-chlorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 3562727
ethyl (4R,5R,6R)-6-(4-chlorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7745768
2-methoxyethyl (5R,6S)-4-methylidene-6-(4-methylsulfanylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2187922
methyl 4-methylidene-6-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 4157023
ethyl (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate
CID 2141555
ethyl 4-(2,4-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 3288610
ethyl (6R,7S)-7-(4-chlorophenyl)-5-methylidene-2-sulfanylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2421303
ethyl (4S,5S)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2169506
ethyl (5S,6R)-4-methylidene-6-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-1,3-diazinane-5-carboxylate
CID 2277228

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate (CID 5072602) is ethyl 4-(4-chlorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate is C=C1NC(=S)NC(c2ccc(Cl)cc2)C1C(=O)OCC.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The InChIKey is KAVNAHOMWOPMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-3-19-13(18)11-8(2)16-14(20)17-12(11)9-4-6-10(15)7-5-9/h4-7,11-12H,2-3H2,1H3,(H2,16,17,20).
What are the key properties of ethyl 4-(4-chlorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate?
ethyl 4-(4-chlorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate has a molecular weight of 310.81 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 5072602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).