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

C24H25N3O2S — CID 126253475

IUPAC(5E)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(C)c1ccc(N2C(=O)/C(=C/C=C/c3ccc(N(C)C)cc3)C(=O)NC2=S)cc1
InChIInChI=1S/C24H25N3O2S/c1-16(2)18-10-14-20(15-11-18)27-23(29)21(22(28)25-24(27)30)7-5-6-17-8-12-19(13-9-17)26(3)4/h5-16H,1-4H3,(H,25,28,30)/b6-5+,21-7+
InChIKeyMDHBLKZBTKUOLX-FZTLNYMGSA-N
MW419.55 g/mol
LogP4.26
Rot. Bonds5

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

(5E)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126253475) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is (5E)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126253475
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC Name(5E)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(C)c1ccc(N2C(=O)/C(=C/C=C/c3ccc(N(C)C)cc3)C(=O)NC2=S)cc1
InChIInChI=1S/C24H25N3O2S/c1-16(2)18-10-14-20(15-11-18)27-23(29)21(22(28)25-24(27)30)7-5-6-17-8-12-19(13-9-17)26(3)4/h5-16H,1-4H3,(H,25,28,30)/b6-5+,21-7+
InChIKeyMDHBLKZBTKUOLX-FZTLNYMGSA-N
XLogP4.26
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.26
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': '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)-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
1-(4-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2860802
(5E)-1-(4-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2053622
5-cinnamylidene-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 878109
(5E)-5-[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 98468081
(5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione
CID 59072178
(5E)-1-(4-propan-2-ylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione
CID 6512457
(5Z)-1-(3-bromophenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1361040
(5E)-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126242730
(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126254455
1-(2,4-dichlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2861653
3-(5-cinnamylidene-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)benzoic acid
CID 4237921

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (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) is (5E)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CC(C)c1ccc(N2C(=O)/C(=C/C=C/c3ccc(N(C)C)cc3)C(=O)NC2=S)cc1.
What is the InChIKey of (5E)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is MDHBLKZBTKUOLX-FZTLNYMGSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-16(2)18-10-14-20(15-11-18)27-23(29)21(22(28)25-24(27)30)7-5-6-17-8-12-19(13-9-17)26(3)4/h5-16H,1-4H3,(H,25,28,30)/b6-5+,21-7+.
What are the key properties of (5E)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 419.55 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126253475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).