methyl 1-acetyl-4-methylidene-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate

C15H16N2O3S — CID 3585513

IUPACmethyl 1-acetyl-4-methylidene-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=S)N(C(C)=O)C(c2ccccc2)C1C(=O)OC
InChIInChI=1S/C15H16N2O3S/c1-9-12(14(19)20-3)13(11-7-5-4-6-8-11)17(10(2)18)15(21)16-9/h4-8,12-13H,1H2,2-3H3,(H,16,21)
InChIKeyIOAOTYVKCZMWKF-UHFFFAOYSA-N
MW304.37 g/mol
LogP1.77
Rot. Bonds2

About methyl 1-acetyl-4-methylidene-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate

methyl 1-acetyl-4-methylidene-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate (PubChem CID 3585513) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is methyl 1-acetyl-4-methylidene-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-acetyl-4-methylidene-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
PubChem CID3585513
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Namemethyl 1-acetyl-4-methylidene-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=S)N(C(C)=O)C(c2ccccc2)C1C(=O)OC
InChIInChI=1S/C15H16N2O3S/c1-9-12(14(19)20-3)13(11-7-5-4-6-8-11)17(10(2)18)15(21)16-9/h4-8,12-13H,1H2,2-3H3,(H,16,21)
InChIKeyIOAOTYVKCZMWKF-UHFFFAOYSA-N
XLogP1.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3S)-1-acetyl-2-phenyl-2,3-dihydroindole-3-carboxylate
CID 11652283
methyl 1-acetyl-6-(2-methoxyphenyl)-4-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4746023
methyl 2-methylidene-6-oxo-4-phenylpiperidine-3-carboxylate
CID 4050196
methyl (4S)-3-acetyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
CID 761584
methyl (1R,9R,13S)-12-acetyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 852581
methyl (2S,3S)-1-methyl-3-phenylaziridine-2-carboxylate
CID 101194105
dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 13169497
(3-methoxycarbonyl-4-phenyl-1-propan-2-ylazetidin-2-ylidene)tungsten
CID 177462596
methyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 10469773
methyl (5R,6S)-4-oxo-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 917124
methyl (6S,7R)-7-(4-ethoxyphenyl)-5-methylidene-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2233796
methyl (2R,3S)-1-methyl-2-phenylpiperidine-3-carboxylate
CID 150173428

Frequently Asked Questions

What is the IUPAC name of methyl 1-acetyl-4-methylidene-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl 1-acetyl-4-methylidene-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate (CID 3585513) is methyl 1-acetyl-4-methylidene-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl 1-acetyl-4-methylidene-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl 1-acetyl-4-methylidene-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate is C=C1NC(=S)N(C(C)=O)C(c2ccccc2)C1C(=O)OC.
What is the InChIKey of methyl 1-acetyl-4-methylidene-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The InChIKey is IOAOTYVKCZMWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-9-12(14(19)20-3)13(11-7-5-4-6-8-11)17(10(2)18)15(21)16-9/h4-8,12-13H,1H2,2-3H3,(H,16,21).
What are the key properties of methyl 1-acetyl-4-methylidene-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate?
methyl 1-acetyl-4-methylidene-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-acetyl-4-methylidene-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 3585513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).