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

C18H12N2O4S — CID 25067968

IUPAC5-[[4-(1,3-benzodioxol-5-yl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H12N2O4S/c21-16-13(17(22)20-18(25)19-16)7-10-1-3-11(4-2-10)12-5-6-14-15(8-12)24-9-23-14/h1-8H,9H2,(H2,19,20,21,22,25)
InChIKeyXOBYZMRYGQLZMH-UHFFFAOYSA-N
MW352.37 g/mol
LogP2.00
Rot. Bonds2

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

5-[[4-(1,3-benzodioxol-5-yl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 25067968) has the molecular formula C18H12N2O4S and a molecular weight of 352.37 g/mol. Its IUPAC name is 5-[[4-(1,3-benzodioxol-5-yl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[4-(1,3-benzodioxol-5-yl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID25067968
Molecular FormulaC18H12N2O4S
Molecular Weight352.37 g/mol
Exact Mass352.05
IUPAC Name5-[[4-(1,3-benzodioxol-5-yl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H12N2O4S/c21-16-13(17(22)20-18(25)19-16)7-10-1-3-11(4-2-10)12-5-6-14-15(8-12)24-9-23-14/h1-8H,9H2,(H2,19,20,21,22,25)
InChIKeyXOBYZMRYGQLZMH-UHFFFAOYSA-N
XLogP2.00
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 745585
5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 867939
5-[[4-(3-hydroxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 25068161
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1H-indol-2-one
CID 964069
5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-1,3-diazinane-2,4,6-trione
CID 703523
5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 676834
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-chloro-1H-indol-2-one
CID 2487183
5-(1,3-benzodioxol-5-ylmethylidene)-1,2-bis(sulfanylidene)-1,3-thiazolidin-4-one
CID 142671335
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50874260
(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6957475
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 2261730
5-[[4-(dipropylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 740007

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1,3-benzodioxol-5-yl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[4-(1,3-benzodioxol-5-yl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 25067968) is 5-[[4-(1,3-benzodioxol-5-yl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[4-(1,3-benzodioxol-5-yl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[4-(1,3-benzodioxol-5-yl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 5-[[4-(1,3-benzodioxol-5-yl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is XOBYZMRYGQLZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O4S/c21-16-13(17(22)20-18(25)19-16)7-10-1-3-11(4-2-10)12-5-6-14-15(8-12)24-9-23-14/h1-8H,9H2,(H2,19,20,21,22,25).
What are the key properties of 5-[[4-(1,3-benzodioxol-5-yl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[4-(1,3-benzodioxol-5-yl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 352.37 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1,3-benzodioxol-5-yl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 25067968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).