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

C16H20N2O2S — CID 4157023

IUPACmethyl 4-methylidene-6-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=S)NC(c2ccc(C(C)C)cc2)C1C(=O)OC
InChIInChI=1S/C16H20N2O2S/c1-9(2)11-5-7-12(8-6-11)14-13(15(19)20-4)10(3)17-16(21)18-14/h5-9,13-14H,3H2,1-2,4H3,(H2,17,18,21)
InChIKeyVWWQGJZCUXEGIA-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.63
Rot. Bonds3

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

methyl 4-methylidene-6-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate (PubChem CID 4157023) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is methyl 4-methylidene-6-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methylidene-6-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate
PubChem CID4157023
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Namemethyl 4-methylidene-6-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=S)NC(c2ccc(C(C)C)cc2)C1C(=O)OC
InChIInChI=1S/C16H20N2O2S/c1-9(2)11-5-7-12(8-6-11)14-13(15(19)20-4)10(3)17-16(21)18-14/h5-9,13-14H,3H2,1-2,4H3,(H2,17,18,21)
InChIKeyVWWQGJZCUXEGIA-UHFFFAOYSA-N
XLogP2.63
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-6-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl 4-methylidene-6-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate (CID 4157023) is methyl 4-methylidene-6-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl 4-methylidene-6-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl 4-methylidene-6-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate is C=C1NC(=S)NC(c2ccc(C(C)C)cc2)C1C(=O)OC.
What is the InChIKey of methyl 4-methylidene-6-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The InChIKey is VWWQGJZCUXEGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-9(2)11-5-7-12(8-6-11)14-13(15(19)20-4)10(3)17-16(21)18-14/h5-9,13-14H,3H2,1-2,4H3,(H2,17,18,21).
What are the key properties of methyl 4-methylidene-6-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate?
methyl 4-methylidene-6-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate has a molecular weight of 304.42 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylidene-6-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 4157023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).