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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Related Compounds

methyl 4-methylidene-2-oxo-6-(4-propan-2-ylphenyl)-1,3-diazinane-5-carboxylate
CID 4157025
2-methylpropyl (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2142512
ethyl 4-(4-chlorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 5072602
2-methoxyethyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2188228
methyl 4-methylidene-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 5051850
2-methoxyethyl (5R,6S)-4-methylidene-6-(4-methylsulfanylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2187922
methyl 4-(4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4574997
methyl (5R,6S)-4-oxo-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 917124
methyl (5S,6S)-4-methylidene-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
CID 2126819
(2S)-2-[4-[(4S,5S)-5-acetyl-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]-2-methoxyphenoxy]propanoate
CID 2217341
(4S,5R)-N-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2098874
methyl (4R)-6-(4-chlorophenyl)-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124541438

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).