5-[[4-(dibutylamino)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C22H29N3O2S — CID 90811025

IUPAC5-[[4-(dibutylamino)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2ccc(N(CCCC)CCCC)cc2)C(=O)NC1=S
InChIInChI=1S/C22H29N3O2S/c1-4-7-14-24(15-8-5-2)18-11-9-17(10-12-18)16-19-20(26)23-22(28)25(13-6-3)21(19)27/h6,9-12,16H,3-5,7-8,13-15H2,1-2H3,(H,23,26,28)
InChIKeyXVSFGXFOJLPZGU-UHFFFAOYSA-N
MW399.56 g/mol
LogP3.91
Rot. Bonds10

About 5-[[4-(dibutylamino)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[4-(dibutylamino)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 90811025) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 5-[[4-(dibutylamino)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[4-(dibutylamino)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID90811025
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name5-[[4-(dibutylamino)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2ccc(N(CCCC)CCCC)cc2)C(=O)NC1=S
InChIInChI=1S/C22H29N3O2S/c1-4-7-14-24(15-8-5-2)18-11-9-17(10-12-18)16-19-20(26)23-22(28)25(13-6-3)21(19)27/h6,9-12,16H,3-5,7-8,13-15H2,1-2H3,(H,23,26,28)
InChIKeyXVSFGXFOJLPZGU-UHFFFAOYSA-N
XLogP3.91
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.91
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'}

Analyze 5-[[4-(dibutylamino)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 877902
5-[(4-butoxy-3-ethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90918643
5-[[4-(dimethylamino)phenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 890668
5-[[4-(dipropylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 740007
5-[(3-pentoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91117525
(5E)-1-prop-2-enyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180166
5-[[4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91368016
(5E)-5-[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 98468081
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2057457
(2S)-2-[4-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoate
CID 2287206
(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7179323
5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90983302

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(dibutylamino)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[4-(dibutylamino)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 90811025) is 5-[[4-(dibutylamino)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[4-(dibutylamino)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[4-(dibutylamino)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(=Cc2ccc(N(CCCC)CCCC)cc2)C(=O)NC1=S.
What is the InChIKey of 5-[[4-(dibutylamino)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is XVSFGXFOJLPZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-4-7-14-24(15-8-5-2)18-11-9-17(10-12-18)16-19-20(26)23-22(28)25(13-6-3)21(19)27/h6,9-12,16H,3-5,7-8,13-15H2,1-2H3,(H,23,26,28).
What are the key properties of 5-[[4-(dibutylamino)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[4-(dibutylamino)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 399.56 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(dibutylamino)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 90811025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).