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

C21H20N2O3S — CID 126152522

IUPAC(5E)-1-(2,4-dimethylphenyl)-5-[(2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1ccccc1/C=C1\C(=O)NC(=S)N(c2ccc(C)cc2C)C1=O
InChIInChI=1S/C21H20N2O3S/c1-4-26-18-8-6-5-7-15(18)12-16-19(24)22-21(27)23(20(16)25)17-10-9-13(2)11-14(17)3/h5-12H,4H2,1-3H3,(H,22,24,27)/b16-12+
InChIKeyKFXUNOQOJCGSNO-FOWTUZBSSA-N
MW380.47 g/mol
LogP3.53
Rot. Bonds4

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

(5E)-1-(2,4-dimethylphenyl)-5-[(2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126152522) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is (5E)-1-(2,4-dimethylphenyl)-5-[(2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(2,4-dimethylphenyl)-5-[(2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126152522
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name(5E)-1-(2,4-dimethylphenyl)-5-[(2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1ccccc1/C=C1\C(=O)NC(=S)N(c2ccc(C)cc2C)C1=O
InChIInChI=1S/C21H20N2O3S/c1-4-26-18-8-6-5-7-15(18)12-16-19(24)22-21(27)23(20(16)25)17-10-9-13(2)11-14(17)3/h5-12H,4H2,1-3H3,(H,22,24,27)/b16-12+
InChIKeyKFXUNOQOJCGSNO-FOWTUZBSSA-N
XLogP3.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.53
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)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126153209
(5Z)-1-(2,4-dimethylphenyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126108154
(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126145896
(5E)-1-(2,4-dimethylphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 126145648
(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126241794
1-(2,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 71966953
(5E)-5-[(2-ethoxyphenyl)methylidene]-1-(3-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1235568
(5Z)-1-(2,4-dimethylphenyl)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126140414
(5E)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126179975
(5E)-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126141505
4-[[2-[(E)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126194398
(5E)-5-[(2,4-diethoxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126130159

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2,4-dimethylphenyl)-5-[(2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(2,4-dimethylphenyl)-5-[(2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126152522) is (5E)-1-(2,4-dimethylphenyl)-5-[(2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(2,4-dimethylphenyl)-5-[(2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(2,4-dimethylphenyl)-5-[(2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1ccccc1/C=C1\C(=O)NC(=S)N(c2ccc(C)cc2C)C1=O.
What is the InChIKey of (5E)-1-(2,4-dimethylphenyl)-5-[(2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is KFXUNOQOJCGSNO-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-4-26-18-8-6-5-7-15(18)12-16-19(24)22-21(27)23(20(16)25)17-10-9-13(2)11-14(17)3/h5-12H,4H2,1-3H3,(H,22,24,27)/b16-12+.
What are the key properties of (5E)-1-(2,4-dimethylphenyl)-5-[(2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(2,4-dimethylphenyl)-5-[(2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 380.47 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(2,4-dimethylphenyl)-5-[(2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126152522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).