(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-naphthalen-1-yl-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C31H27N3O2S — CID 5338433

IUPAC(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-naphthalen-1-yl-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(CC)c1ccc(/C=C2/C(=O)N(c3ccccc3)C(=S)N(c3cccc4ccccc34)C2=O)cc1
InChIInChI=1S/C31H27N3O2S/c1-3-32(4-2)24-19-17-22(18-20-24)21-27-29(35)33(25-13-6-5-7-14-25)31(37)34(30(27)36)28-16-10-12-23-11-8-9-15-26(23)28/h5-21H,3-4H2,1-2H3/b27-21-
InChIKeySZUJKUKJNUXFLT-MEFGMAGPSA-N
MW505.64 g/mol
LogP6.43
Rot. Bonds6

About (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-naphthalen-1-yl-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-naphthalen-1-yl-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 5338433) has the molecular formula C31H27N3O2S and a molecular weight of 505.64 g/mol. Its IUPAC name is (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-naphthalen-1-yl-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-naphthalen-1-yl-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID5338433
Molecular FormulaC31H27N3O2S
Molecular Weight505.64 g/mol
Exact Mass505.18
IUPAC Name(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-naphthalen-1-yl-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(CC)c1ccc(/C=C2/C(=O)N(c3ccccc3)C(=S)N(c3cccc4ccccc34)C2=O)cc1
InChIInChI=1S/C31H27N3O2S/c1-3-32(4-2)24-19-17-22(18-20-24)21-27-29(35)33(25-13-6-5-7-14-25)31(37)34(30(27)36)28-16-10-12-23-11-8-9-15-26(23)28/h5-21H,3-4H2,1-2H3/b27-21-
InChIKeySZUJKUKJNUXFLT-MEFGMAGPSA-N
XLogP6.43
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 56.43
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': '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

1,3-diphenyl-5-[[4-(N-phenylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 15597362
(5E)-5-[[4-(diethylamino)phenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 1292722
(5E)-5-benzylidene-1-(3-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione
CID 94849101
(5E)-5-[(4-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione
CID 94849064
(5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1357109
(5E)-5-[[4-(diethylamino)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 1375958
5-[(3,5-dihydroxyphenyl)methylidene]-1-[2-[5-[(3,5-dihydroxyphenyl)methylidene]-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]phenyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3869177
5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3939731
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5456452
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2-imino-3-phenyl-1,3-thiazolidin-4-one
CID 16633155
(5E)-5-[(4-hydroxyphenyl)methylidene]-1-(3-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione
CID 94849110
(5E)-5-[[4-(diethylamino)phenyl]methylidene]-1-(2-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1375997

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-naphthalen-1-yl-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-naphthalen-1-yl-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 5338433) is (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-naphthalen-1-yl-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-naphthalen-1-yl-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-naphthalen-1-yl-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN(CC)c1ccc(/C=C2/C(=O)N(c3ccccc3)C(=S)N(c3cccc4ccccc34)C2=O)cc1.
What is the InChIKey of (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-naphthalen-1-yl-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is SZUJKUKJNUXFLT-MEFGMAGPSA-N. The full InChI is InChI=1S/C31H27N3O2S/c1-3-32(4-2)24-19-17-22(18-20-24)21-27-29(35)33(25-13-6-5-7-14-25)31(37)34(30(27)36)28-16-10-12-23-11-8-9-15-26(23)28/h5-21H,3-4H2,1-2H3/b27-21-.
What are the key properties of (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-naphthalen-1-yl-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-naphthalen-1-yl-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 505.64 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-naphthalen-1-yl-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 5338433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).