methyl 4-methylidene-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate

C16H20N2O5S — CID 5051850

IUPACmethyl 4-methylidene-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=S)NC(c2cc(OC)c(OC)cc2OC)C1C(=O)OC
InChIInChI=1S/C16H20N2O5S/c1-8-13(15(19)23-5)14(18-16(24)17-8)9-6-11(21-3)12(22-4)7-10(9)20-2/h6-7,13-14H,1H2,2-5H3,(H2,17,18,24)
InChIKeyHFFAOHNFEOLWDC-UHFFFAOYSA-N
MW352.41 g/mol
LogP1.53
Rot. Bonds5

About methyl 4-methylidene-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate

methyl 4-methylidene-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate (PubChem CID 5051850) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is methyl 4-methylidene-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methylidene-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate
PubChem CID5051850
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Namemethyl 4-methylidene-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=S)NC(c2cc(OC)c(OC)cc2OC)C1C(=O)OC
InChIInChI=1S/C16H20N2O5S/c1-8-13(15(19)23-5)14(18-16(24)17-8)9-6-11(21-3)12(22-4)7-10(9)20-2/h6-7,13-14H,1H2,2-5H3,(H2,17,18,24)
InChIKeyHFFAOHNFEOLWDC-UHFFFAOYSA-N
XLogP1.53
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 methyl 4-methylidene-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl 4-methylidene-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate (CID 5051850) is methyl 4-methylidene-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl 4-methylidene-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl 4-methylidene-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate is C=C1NC(=S)NC(c2cc(OC)c(OC)cc2OC)C1C(=O)OC.
What is the InChIKey of methyl 4-methylidene-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate?
The InChIKey is HFFAOHNFEOLWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-8-13(15(19)23-5)14(18-16(24)17-8)9-6-11(21-3)12(22-4)7-10(9)20-2/h6-7,13-14H,1H2,2-5H3,(H2,17,18,24).
What are the key properties of methyl 4-methylidene-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate?
methyl 4-methylidene-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate has a molecular weight of 352.41 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylidene-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 5051850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).