ethyl 4-methylidene-6-(5-methylthiophen-2-yl)-2-sulfanylidene-1,3-diazinane-5-carboxylate

C13H16N2O2S2 — CID 3479126

IUPACethyl 4-methylidene-6-(5-methylthiophen-2-yl)-2-sulfanylidene-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=S)NC(c2ccc(C)s2)C1C(=O)OCC
InChIInChI=1S/C13H16N2O2S2/c1-4-17-12(16)10-8(3)14-13(18)15-11(10)9-6-5-7(2)19-9/h5-6,10-11H,3-4H2,1-2H3,(H2,14,15,18)
InChIKeyWTIILPOABCCELA-UHFFFAOYSA-N
MW296.42 g/mol
LogP2.27
Rot. Bonds3

About ethyl 4-methylidene-6-(5-methylthiophen-2-yl)-2-sulfanylidene-1,3-diazinane-5-carboxylate

ethyl 4-methylidene-6-(5-methylthiophen-2-yl)-2-sulfanylidene-1,3-diazinane-5-carboxylate (PubChem CID 3479126) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is ethyl 4-methylidene-6-(5-methylthiophen-2-yl)-2-sulfanylidene-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methylidene-6-(5-methylthiophen-2-yl)-2-sulfanylidene-1,3-diazinane-5-carboxylate
PubChem CID3479126
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Nameethyl 4-methylidene-6-(5-methylthiophen-2-yl)-2-sulfanylidene-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=S)NC(c2ccc(C)s2)C1C(=O)OCC
InChIInChI=1S/C13H16N2O2S2/c1-4-17-12(16)10-8(3)14-13(18)15-11(10)9-6-5-7(2)19-9/h5-6,10-11H,3-4H2,1-2H3,(H2,14,15,18)
InChIKeyWTIILPOABCCELA-UHFFFAOYSA-N
XLogP2.27
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-chlorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 5072602
ethyl 4-(2,4-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 3288610
ethyl (4S,5S)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2169506
2-methylpropyl (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2142512
2-methoxyethyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2188228
2-methoxyethyl 4-methyl-6-(5-methylthiophen-2-yl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921207
2-methoxyethyl (5R,6S)-4-methylidene-6-(4-methylsulfanylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2187922
2-methylpropyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2142518
N,N-diethyl-6-methyl-4-(5-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3548254
2-methylsulfanylethyl (4S,5R)-4-(5-bromothiophen-2-yl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2055633
2-methoxyethyl (4S,5R)-4-(2-hydroxynaphthalen-1-yl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2324276
2-methoxyethyl (4R,5S)-4-(2,4-dipropoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2392028

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methylidene-6-(5-methylthiophen-2-yl)-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl 4-methylidene-6-(5-methylthiophen-2-yl)-2-sulfanylidene-1,3-diazinane-5-carboxylate (CID 3479126) is ethyl 4-methylidene-6-(5-methylthiophen-2-yl)-2-sulfanylidene-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl 4-methylidene-6-(5-methylthiophen-2-yl)-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl 4-methylidene-6-(5-methylthiophen-2-yl)-2-sulfanylidene-1,3-diazinane-5-carboxylate is C=C1NC(=S)NC(c2ccc(C)s2)C1C(=O)OCC.
What is the InChIKey of ethyl 4-methylidene-6-(5-methylthiophen-2-yl)-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The InChIKey is WTIILPOABCCELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-4-17-12(16)10-8(3)14-13(18)15-11(10)9-6-5-7(2)19-9/h5-6,10-11H,3-4H2,1-2H3,(H2,14,15,18).
What are the key properties of ethyl 4-methylidene-6-(5-methylthiophen-2-yl)-2-sulfanylidene-1,3-diazinane-5-carboxylate?
ethyl 4-methylidene-6-(5-methylthiophen-2-yl)-2-sulfanylidene-1,3-diazinane-5-carboxylate has a molecular weight of 296.42 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methylidene-6-(5-methylthiophen-2-yl)-2-sulfanylidene-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 3479126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).