5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C12H10N2O3S — CID 691207

IUPAC5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccccc1C=C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C12H10N2O3S/c1-17-9-5-3-2-4-7(9)6-8-10(15)13-12(18)14-11(8)16/h2-6H,1H3,(H2,13,14,15,16,18)
InChIKeyLTLFWHGHBXCENB-UHFFFAOYSA-N
MW262.29 g/mol
LogP0.61
Rot. Bonds2

About 5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 691207) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is 5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID691207
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC Name5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccccc1C=C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C12H10N2O3S/c1-17-9-5-3-2-4-7(9)6-8-10(15)13-12(18)14-11(8)16/h2-6H,1H3,(H2,13,14,15,16,18)
InChIKeyLTLFWHGHBXCENB-UHFFFAOYSA-N
XLogP0.61
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 50.61
H-Bond Donors ≤ 52
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

5-(4-Methoxybenzylidene)barbituric acid
CID 39492
(E)-5-(3-(4-methoxyphenyl)allylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 767276
5-((3,4-Dimethoxyphenyl)methylidene)-4,6-dihydroxypyrimidine-2(5H)-thione
CID 727451
5-(4-methoxy-3-methylbenzylidene)-1-methyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 900247
6-methyl-5-[2-(2-methylphenoxy)ethyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 1503202
5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5874667
4,6(1H,5H)-Pyrimidinedione, dihydro-5-((4-methoxyphenyl)methylene)-2-thioxo-
CID 677067
(2E)-3-(2-methoxyphenyl)-N-(morpholin-4-ylcarbonothioyl)prop-2-enamide
CID 969022
N-cyclohexyl-N'-[3-(2-methoxyphenyl)acryloyl]-N-methylthiourea
CID 1792263
1-{[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioyl}piperidine-3-carboxamide
CID 5845871
3-(2-methoxyphenyl)-N-[(4-methyl-1-piperazinyl)carbothioyl]acrylamide
CID 1791488
5-[4-(benzyloxy)benzylidene]-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 698853

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 691207) is 5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccccc1C=C1C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is LTLFWHGHBXCENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3S/c1-17-9-5-3-2-4-7(9)6-8-10(15)13-12(18)14-11(8)16/h2-6H,1H3,(H2,13,14,15,16,18).
What are the key properties of 5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 262.29 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 691207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).