(5E)-5-[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H19N3O2S — CID 98468081

IUPAC(5E)-5-[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C/C=C\c2ccc(N(C)C)cc2)C(=O)NC1=S
InChIInChI=1S/C18H19N3O2S/c1-4-12-21-17(23)15(16(22)19-18(21)24)7-5-6-13-8-10-14(11-9-13)20(2)3/h4-11H,1,12H2,2-3H3,(H,19,22,24)/b6-5-,15-7+
InChIKeyJVMMSFURFCQBOS-LPWWCAIVSA-N
MW341.44 g/mol
LogP2.12
Rot. Bonds5

About (5E)-5-[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 98468081) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is (5E)-5-[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID98468081
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name(5E)-5-[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C/C=C\c2ccc(N(C)C)cc2)C(=O)NC1=S
InChIInChI=1S/C18H19N3O2S/c1-4-12-21-17(23)15(16(22)19-18(21)24)7-5-6-13-8-10-14(11-9-13)20(2)3/h4-11H,1,12H2,2-3H3,(H,19,22,24)/b6-5-,15-7+
InChIKeyJVMMSFURFCQBOS-LPWWCAIVSA-N
XLogP2.12
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.12
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': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

5-[[4-(dimethylamino)phenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 890668
(5E)-1-ethyl-5-[(E)-3-(4-fluorophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 71510611
(5E)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126253475
5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1233402
5-[[4-(dibutylamino)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90811025
(5E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 59648838
(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 877902
(5Z)-1-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6991632
(5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one
CID 132522668
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2057457
5-(2-methylprop-2-enylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90747851
(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7179323

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 98468081) is (5E)-5-[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)/C(=C/C=C\c2ccc(N(C)C)cc2)C(=O)NC1=S.
What is the InChIKey of (5E)-5-[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is JVMMSFURFCQBOS-LPWWCAIVSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-4-12-21-17(23)15(16(22)19-18(21)24)7-5-6-13-8-10-14(11-9-13)20(2)3/h4-11H,1,12H2,2-3H3,(H,19,22,24)/b6-5-,15-7+.
What are the key properties of (5E)-5-[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 341.44 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 98468081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).