1-(3,5-dimethylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

C18H16N2O3S — CID 2884787

IUPAC1-(3,5-dimethylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3sccc3C)C2=O)c1
InChIInChI=1S/C18H16N2O3S/c1-10-6-11(2)8-13(7-10)20-17(22)14(16(21)19-18(20)23)9-15-12(3)4-5-24-15/h4-9H,1-3H3,(H,19,21,23)
InChIKeyDVZGFFPZZPTMDC-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.34
Rot. Bonds2

About 1-(3,5-dimethylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

1-(3,5-dimethylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2884787) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2884787
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name1-(3,5-dimethylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3sccc3C)C2=O)c1
InChIInChI=1S/C18H16N2O3S/c1-10-6-11(2)8-13(7-10)20-17(22)14(16(21)19-18(20)23)9-15-12(3)4-5-24-15/h4-9H,1-3H3,(H,19,21,23)
InChIKeyDVZGFFPZZPTMDC-UHFFFAOYSA-N
XLogP3.34
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.34
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'}

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Related Compounds

(5Z)-1-(3,5-dimethylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 879192
1-(4-chlorophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2884564
(5Z)-1-(3-bromophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1348601
(5E)-1-(3,5-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 7326330
1-(3,5-dimethylphenyl)-5-(pyridin-4-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 782506
1-(3,5-dimethylphenyl)-5-[(4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6849306
1-(3,5-dimethylphenyl)-5-[(3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2884900
1-(3-chloro-4-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1021320
1-(3,5-dimethylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4310521
(5Z)-1-(3,5-dimethylphenyl)-5-[(4-methoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5441947
1-(3,5-dimethylphenyl)-5-[(4-methoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1109559
(5Z)-1-(4-bromo-2-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1329941

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(3,5-dimethylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 2884787) is 1-(3,5-dimethylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(3,5-dimethylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3sccc3C)C2=O)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is DVZGFFPZZPTMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-10-6-11(2)8-13(7-10)20-17(22)14(16(21)19-18(20)23)9-15-12(3)4-5-24-15/h4-9H,1-3H3,(H,19,21,23).
What are the key properties of 1-(3,5-dimethylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
1-(3,5-dimethylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 340.40 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2884787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).