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

C12H12N2O3S — CID 886800

IUPAC1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cccc(N2C(=O)CC(=O)NC2=S)c1
InChIInChI=1S/C12H12N2O3S/c1-2-17-9-5-3-4-8(6-9)14-11(16)7-10(15)13-12(14)18/h3-6H,2,7H2,1H3,(H,13,15,18)
InChIKeyVUNZLOZKCNSACK-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.22
Rot. Bonds3

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

1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 886800) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID886800
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cccc(N2C(=O)CC(=O)NC2=S)c1
InChIInChI=1S/C12H12N2O3S/c1-2-17-9-5-3-4-8(6-9)14-11(16)7-10(15)13-12(14)18/h3-6H,2,7H2,1H3,(H,13,15,18)
InChIKeyVUNZLOZKCNSACK-UHFFFAOYSA-N
XLogP1.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3619163
1-(3-ethoxyphenyl)pyrrole-2,5-dione
CID 3253093
(5Z)-5-[(4-chlorophenyl)methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2261589
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-(3-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 60531301
(5E)-1-(3-ethoxyphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2261578
(5Z)-1-(3-ethoxyphenyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21209170
(5Z)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50854600
(5Z)-1-(3-ethoxyphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126071608
(5E)-1-(3-ethoxyphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126114389
(2S)-2-[2-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126200364
(5E)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 96876068
1-(3-ethoxyphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1348866

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 886800) is 1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1cccc(N2C(=O)CC(=O)NC2=S)c1.
What is the InChIKey of 1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is VUNZLOZKCNSACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-2-17-9-5-3-4-8(6-9)14-11(16)7-10(15)13-12(14)18/h3-6H,2,7H2,1H3,(H,13,15,18).
What are the key properties of 1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 264.31 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 886800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).