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

C22H22N2O5S — CID 1330059

IUPAC1-(3,5-dimethylphenyl)-2-sulfanylidene-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
SMILESCOc1cc(OC)c(C=C2C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)c(OC)c1
InChIInChI=1S/C22H22N2O5S/c1-12-6-13(2)8-14(7-12)24-21(26)17(20(25)23-22(24)30)11-16-18(28-4)9-15(27-3)10-19(16)29-5/h6-11H,1-5H3,(H,23,25,30)
InChIKeyUVHQDRFFIXBUTB-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.16
Rot. Bonds5

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

1-(3,5-dimethylphenyl)-2-sulfanylidene-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione (PubChem CID 1330059) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-sulfanylidene-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-sulfanylidene-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
PubChem CID1330059
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name1-(3,5-dimethylphenyl)-2-sulfanylidene-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
SMILESCOc1cc(OC)c(C=C2C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)c(OC)c1
InChIInChI=1S/C22H22N2O5S/c1-12-6-13(2)8-14(7-12)24-21(26)17(20(25)23-22(24)30)11-16-18(28-4)9-15(27-3)10-19(16)29-5/h6-11H,1-5H3,(H,23,25,30)
InChIKeyUVHQDRFFIXBUTB-UHFFFAOYSA-N
XLogP3.16
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 2261716
(5E)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126016856
(5E)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21214614
(5E)-1-(3,5-dimethylphenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126016129
(5E)-1-(4-methoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 2180266
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5442514
(5Z)-1-(3,5-dimethylphenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6104871
(5E)-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 126097412
(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2585725
(5E)-1-(3,5-dimethylphenyl)-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126242772
5-[(2-methoxyphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1068412
(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 22779751

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-sulfanylidene-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-sulfanylidene-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione (CID 1330059) is 1-(3,5-dimethylphenyl)-2-sulfanylidene-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-sulfanylidene-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-sulfanylidene-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione is COc1cc(OC)c(C=C2C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)c(OC)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-sulfanylidene-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione?
The InChIKey is UVHQDRFFIXBUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-12-6-13(2)8-14(7-12)24-21(26)17(20(25)23-22(24)30)11-16-18(28-4)9-15(27-3)10-19(16)29-5/h6-11H,1-5H3,(H,23,25,30).
What are the key properties of 1-(3,5-dimethylphenyl)-2-sulfanylidene-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione?
1-(3,5-dimethylphenyl)-2-sulfanylidene-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione has a molecular weight of 426.49 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-sulfanylidene-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1330059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).