5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C19H24N2O3S — CID 2290640

IUPAC5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cc(C)c(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1C(C)C
InChIInChI=1S/C19H24N2O3S/c1-7-24-16-8-12(4)13(9-14(16)11(2)3)10-15-17(22)20(5)19(25)21(6)18(15)23/h8-11H,7H2,1-6H3
InChIKeyVDQBEVCJCVMMKJ-UHFFFAOYSA-N
MW360.48 g/mol
LogP3.12
Rot. Bonds4

About 5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2290640) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is 5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2290640
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC Name5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cc(C)c(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1C(C)C
InChIInChI=1S/C19H24N2O3S/c1-7-24-16-8-12(4)13(9-14(16)11(2)3)10-15-17(22)20(5)19(25)21(6)18(15)23/h8-11H,7H2,1-6H3
InChIKeyVDQBEVCJCVMMKJ-UHFFFAOYSA-N
XLogP3.12
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.12
H-Bond Donors ≤ 50
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

1-(3,5-dimethylphenyl)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1331405
5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3450150
3-[5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 4559219
(5Z)-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126042097
(5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one
CID 5455888
(5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126253233
(5Z)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 2202142
(5Z)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126090364
3-[[(5Z)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208636
3-ethyl-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 804135
1-ethoxy-4-ethyl-5-methyl-2-propan-2-ylbenzene
CID 58065697
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126054213

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2290640) is 5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1cc(C)c(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1C(C)C.
What is the InChIKey of 5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is VDQBEVCJCVMMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-7-24-16-8-12(4)13(9-14(16)11(2)3)10-15-17(22)20(5)19(25)21(6)18(15)23/h8-11H,7H2,1-6H3.
What are the key properties of 5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 360.48 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2290640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).