5-(2-ethylhexylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

C12H18N2O2S — CID 4308984

IUPAC5-(2-ethylhexylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCC(C=C1C(=O)NC(=S)NC1=O)CC
InChIInChI=1S/C12H18N2O2S/c1-3-5-6-8(4-2)7-9-10(15)13-12(17)14-11(9)16/h7-8H,3-6H2,1-2H3,(H2,13,14,15,16,17)
InChIKeyFKKMTTNIZWSYOP-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.66
Rot. Bonds5

About 5-(2-ethylhexylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-(2-ethylhexylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 4308984) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 5-(2-ethylhexylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(2-ethylhexylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID4308984
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name5-(2-ethylhexylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCC(C=C1C(=O)NC(=S)NC1=O)CC
InChIInChI=1S/C12H18N2O2S/c1-3-5-6-8(4-2)7-9-10(15)13-12(17)14-11(9)16/h7-8H,3-6H2,1-2H3,(H2,13,14,15,16,17)
InChIKeyFKKMTTNIZWSYOP-UHFFFAOYSA-N
XLogP1.66
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(2-ethylpentylidene)-1,3-diazinane-2,4,6-trione
CID 144530706
3-ethylhept-1-ene
CID 12923943
2-ethylhexylidenecyclopentane
CID 173229264
2-ethylhexanal;phosphane
CID 174518467
2-ethylhexanal;tantalum
CID 87424385
2-ethylhexanal;methane
CID 139299505
3-(2-ethylhexylidene)pyrrolidine
CID 115824737
5-(oxiran-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 89153761
(NE)-N-(2-ethylhexylidene)hydroxylamine
CID 11252077
5-(2-phenylpropylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2803078
(3R)-3-ethyloct-1-ene
CID 50898077
5-octan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4612214

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylhexylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(2-ethylhexylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 4308984) is 5-(2-ethylhexylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(2-ethylhexylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(2-ethylhexylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCCC(C=C1C(=O)NC(=S)NC1=O)CC.
What is the InChIKey of 5-(2-ethylhexylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is FKKMTTNIZWSYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-3-5-6-8(4-2)7-9-10(15)13-12(17)14-11(9)16/h7-8H,3-6H2,1-2H3,(H2,13,14,15,16,17).
What are the key properties of 5-(2-ethylhexylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(2-ethylhexylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 254.35 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylhexylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 4308984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).