ethyl 4-hydroxy-4-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate

C14H18N2O3S — CID 4240036

IUPACethyl 4-hydroxy-4-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1C(c2ccccc2)NC(=S)NC1(C)O
InChIInChI=1S/C14H18N2O3S/c1-3-19-12(17)10-11(9-7-5-4-6-8-9)15-13(20)16-14(10,2)18/h4-8,10-11,18H,3H2,1-2H3,(H2,15,16,20)
InChIKeySEBOOWFVVOJZRZ-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.09
Rot. Bonds3

About ethyl 4-hydroxy-4-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate

ethyl 4-hydroxy-4-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate (PubChem CID 4240036) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
PubChem CID4240036
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Nameethyl 4-hydroxy-4-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1C(c2ccccc2)NC(=S)NC1(C)O
InChIInChI=1S/C14H18N2O3S/c1-3-19-12(17)10-11(9-7-5-4-6-8-9)15-13(20)16-14(10,2)18/h4-8,10-11,18H,3H2,1-2H3,(H2,15,16,20)
InChIKeySEBOOWFVVOJZRZ-UHFFFAOYSA-N
XLogP1.09
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.09
H-Bond Donors ≤ 53
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 4-hydroxy-4-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl 4-hydroxy-4-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate (CID 4240036) is ethyl 4-hydroxy-4-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-4-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-4-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate is CCOC(=O)C1C(c2ccccc2)NC(=S)NC1(C)O.
What is the InChIKey of ethyl 4-hydroxy-4-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The InChIKey is SEBOOWFVVOJZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-3-19-12(17)10-11(9-7-5-4-6-8-9)15-13(20)16-14(10,2)18/h4-8,10-11,18H,3H2,1-2H3,(H2,15,16,20).
What are the key properties of ethyl 4-hydroxy-4-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate?
ethyl 4-hydroxy-4-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate has a molecular weight of 294.38 g/mol, XLogP of 1.09, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 4240036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).