(5E)-1-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C12H12N2O2S2 — CID 126395367

IUPAC(5E)-1-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)/C(=C/c2ccc(C)s2)C(=O)NC1=S
InChIInChI=1S/C12H12N2O2S2/c1-3-14-11(16)9(10(15)13-12(14)17)6-8-5-4-7(2)18-8/h4-6H,3H2,1-2H3,(H,13,15,17)/b9-6+
InChIKeyFTPRJYCYKKMTER-RMKNXTFCSA-N
MW280.37 g/mol
LogP1.70
Rot. Bonds2

About (5E)-1-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126395367) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is (5E)-1-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126395367
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC Name(5E)-1-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)/C(=C/c2ccc(C)s2)C(=O)NC1=S
InChIInChI=1S/C12H12N2O2S2/c1-3-14-11(16)9(10(15)13-12(14)17)6-8-5-4-7(2)18-8/h4-6H,3H2,1-2H3,(H,13,15,17)/b9-6+
InChIKeyFTPRJYCYKKMTER-RMKNXTFCSA-N
XLogP1.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(5E)-1-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7333999
1-ethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2870625
(5Z)-1-tert-butyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 917060
1-ethyl-5-(furan-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6614738
1-[(4-fluorophenyl)methyl]-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2870608
(5Z)-3-ethyl-5-[(5-methylthiophen-2-yl)methylidene]imidazolidine-2,4-dione
CID 5411335
5-[[4-(dimethylamino)phenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 890668
(5Z)-1-ethyl-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5425485
(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126394497
5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3381230
(5E)-5-[(5-methylthiophen-2-yl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-1,3-diazinane-2,4,6-trione
CID 800792
(5Z)-1-ethyl-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180149

Frequently Asked Questions

What is the IUPAC name of (5E)-1-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126395367) is (5E)-1-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)/C(=C/c2ccc(C)s2)C(=O)NC1=S.
What is the InChIKey of (5E)-1-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is FTPRJYCYKKMTER-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H12N2O2S2/c1-3-14-11(16)9(10(15)13-12(14)17)6-8-5-4-7(2)18-8/h4-6H,3H2,1-2H3,(H,13,15,17)/b9-6+.
What are the key properties of (5E)-1-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 280.37 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126395367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).