(5E)-1-methyl-5-[[5-(N-phenylanilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C22H17N3O2SSe — CID 164809187

IUPAC(5E)-1-methyl-5-[[5-(N-phenylanilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)/C(=C/c2ccc(N(c3ccccc3)c3ccccc3)[se]2)C(=O)NC1=S
InChIInChI=1S/C22H17N3O2SSe/c1-24-21(27)18(20(26)23-22(24)28)14-17-12-13-19(29-17)25(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-14H,1H3,(H,23,26,28)/b18-14+
InChIKeyRWOPSMLGPAZYGV-NBVRZTHBSA-N
MW466.42 g/mol
LogP3.47
Rot. Bonds4

About (5E)-1-methyl-5-[[5-(N-phenylanilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-methyl-5-[[5-(N-phenylanilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 164809187) has the molecular formula C22H17N3O2SSe and a molecular weight of 466.42 g/mol. Its IUPAC name is (5E)-1-methyl-5-[[5-(N-phenylanilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-methyl-5-[[5-(N-phenylanilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID164809187
Molecular FormulaC22H17N3O2SSe
Molecular Weight466.42 g/mol
Exact Mass467.02
IUPAC Name(5E)-1-methyl-5-[[5-(N-phenylanilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)/C(=C/c2ccc(N(c3ccccc3)c3ccccc3)[se]2)C(=O)NC1=S
InChIInChI=1S/C22H17N3O2SSe/c1-24-21(27)18(20(26)23-22(24)28)14-17-12-13-19(29-17)25(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-14H,1H3,(H,23,26,28)/b18-14+
InChIKeyRWOPSMLGPAZYGV-NBVRZTHBSA-N
XLogP3.47
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.42
LogP ≤ 53.47
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': 'heavy_metal', '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-methyl-5-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 167153653
1,3-dimethyl-5-[[5-(N-naphthalen-1-ylanilino)selenophen-2-yl]methylidene]-1,3-diazinane-2,4,6-trione;1,3-dimethyl-5-[[5-(N-naphthalen-1-ylanilino)selenophen-2-yl]methylidene]-2-selanylidene-1,3-diazinane-4,6-dione;1,3-dimethyl-5-[[5-(N-naphthalen-1-ylanilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione;1,3-dimethyl-5-[[5-(N-phenylanilino)selenophen-2-yl]methylidene]-1,3-diazinane-2,4,6-trione;5-[[5-(N-naphthalen-1-ylanilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 159670446
(5E)-1-methyl-5-[(5-spiro[benzo[b][1,4]benzazasiline-10,1'-silolane]-5-ylselenophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 164809206
1,3-dimethyl-5-[[5-(N-phenylanilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione;1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;N,N-diphenylselenophen-2-amine;2-iodoselenophene;N-phenylaniline;5-(N-phenylanilino)selenophene-2-carbaldehyde
CID 158270490
1-methyl-5-[(1-phenylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3995461
1,3-dimethyl-5-[[5-(4-methyl-N-(4-methylnaphthalen-1-yl)anilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140856950
(5E)-5-[(4-hydroxyphenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6364461
(5E)-5-[(4-bromophenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 45042662
(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6957475
(5E)-1-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7333999
(5E)-1-methyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7333781
(5E)-1-methyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 71452171

Frequently Asked Questions

What is the IUPAC name of (5E)-1-methyl-5-[[5-(N-phenylanilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-methyl-5-[[5-(N-phenylanilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 164809187) is (5E)-1-methyl-5-[[5-(N-phenylanilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-methyl-5-[[5-(N-phenylanilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-methyl-5-[[5-(N-phenylanilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)/C(=C/c2ccc(N(c3ccccc3)c3ccccc3)[se]2)C(=O)NC1=S.
What is the InChIKey of (5E)-1-methyl-5-[[5-(N-phenylanilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is RWOPSMLGPAZYGV-NBVRZTHBSA-N. The full InChI is InChI=1S/C22H17N3O2SSe/c1-24-21(27)18(20(26)23-22(24)28)14-17-12-13-19(29-17)25(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-14H,1H3,(H,23,26,28)/b18-14+.
What are the key properties of (5E)-1-methyl-5-[[5-(N-phenylanilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-methyl-5-[[5-(N-phenylanilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 466.42 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-methyl-5-[[5-(N-phenylanilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 164809187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).