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

C11H10N2O2S2 — CID 7333999

IUPAC(5E)-1-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(/C=C2\C(=O)NC(=S)N(C)C2=O)s1
InChIInChI=1S/C11H10N2O2S2/c1-6-3-4-7(17-6)5-8-9(14)12-11(16)13(2)10(8)15/h3-5H,1-2H3,(H,12,14,16)/b8-5+
InChIKeyZKLGAMDQZLXKJG-VMPITWQZSA-N
MW266.35 g/mol
LogP1.31
Rot. Bonds1

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

(5E)-1-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7333999) has the molecular formula C11H10N2O2S2 and a molecular weight of 266.35 g/mol. Its IUPAC name is (5E)-1-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7333999
Molecular FormulaC11H10N2O2S2
Molecular Weight266.35 g/mol
Exact Mass266.02
IUPAC Name(5E)-1-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(/C=C2\C(=O)NC(=S)N(C)C2=O)s1
InChIInChI=1S/C11H10N2O2S2/c1-6-3-4-7(17-6)5-8-9(14)12-11(16)13(2)10(8)15/h3-5H,1-2H3,(H,12,14,16)/b8-5+
InChIKeyZKLGAMDQZLXKJG-VMPITWQZSA-N
XLogP1.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 51.31
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-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126395367
(5E)-1-methyl-5-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 167153653
(5Z)-1-tert-butyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 917060
(5Z)-5-[(5-carbazol-9-ylthiophen-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 171592142
(5E)-5-[(4-hydroxyphenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6364461
(5E)-5-[(4-bromophenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 45042662
1-[(4-fluorophenyl)methyl]-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2870608
(5Z)-1,3-dimethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 897590
(5Z)-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2173721
(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6957475
(5E)-1-methyl-5-[[5-[pyridin-2-yl(pyridin-4-yl)amino]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 167153738
(5Z)-3-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1313152

Frequently Asked Questions

What is the IUPAC name of (5E)-1-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7333999) is (5E)-1-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(/C=C2\C(=O)NC(=S)N(C)C2=O)s1.
What is the InChIKey of (5E)-1-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ZKLGAMDQZLXKJG-VMPITWQZSA-N. The full InChI is InChI=1S/C11H10N2O2S2/c1-6-3-4-7(17-6)5-8-9(14)12-11(16)13(2)10(8)15/h3-5H,1-2H3,(H,12,14,16)/b8-5+.
What are the key properties of (5E)-1-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 266.35 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7333999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).