5-(furan-2-ylmethylidene)-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C16H12N2O3S — CID 747605

IUPAC5-(furan-2-ylmethylidene)-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccccc1N1C(=O)C(=Cc2ccco2)C(=O)NC1=S
InChIInChI=1S/C16H12N2O3S/c1-10-5-2-3-7-13(10)18-15(20)12(14(19)17-16(18)22)9-11-6-4-8-21-11/h2-9H,1H3,(H,17,19,22)
InChIKeyBVLXBSJBJYWXAG-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.42
Rot. Bonds2

About 5-(furan-2-ylmethylidene)-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-(furan-2-ylmethylidene)-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 747605) has the molecular formula C16H12N2O3S and a molecular weight of 312.35 g/mol. Its IUPAC name is 5-(furan-2-ylmethylidene)-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(furan-2-ylmethylidene)-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID747605
Molecular FormulaC16H12N2O3S
Molecular Weight312.35 g/mol
Exact Mass312.06
IUPAC Name5-(furan-2-ylmethylidene)-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccccc1N1C(=O)C(=Cc2ccco2)C(=O)NC1=S
InChIInChI=1S/C16H12N2O3S/c1-10-5-2-3-7-13(10)18-15(20)12(14(19)17-16(18)22)9-11-6-4-8-21-11/h2-9H,1H3,(H,17,19,22)
InChIKeyBVLXBSJBJYWXAG-UHFFFAOYSA-N
XLogP2.42
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.42
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-(furan-2-ylmethylidene)-1-(2-methylphenyl)-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)-1-(4-chlorophenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 867946
(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126255726
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6962405
(5Z)-1-ethyl-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5425485
(5E)-1-(5-chloro-2-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 126217694
1-(2-chlorophenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 3928300
4-methyl-3-[5-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126252580
4-[5-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile
CID 126228160
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126239787
(5E)-1-(4-bromo-3-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2266185
1-(2-fluorophenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3638426
5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5097654

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-ylmethylidene)-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(furan-2-ylmethylidene)-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 747605) is 5-(furan-2-ylmethylidene)-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(furan-2-ylmethylidene)-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(furan-2-ylmethylidene)-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccccc1N1C(=O)C(=Cc2ccco2)C(=O)NC1=S.
What is the InChIKey of 5-(furan-2-ylmethylidene)-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is BVLXBSJBJYWXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3S/c1-10-5-2-3-7-13(10)18-15(20)12(14(19)17-16(18)22)9-11-6-4-8-21-11/h2-9H,1H3,(H,17,19,22).
What are the key properties of 5-(furan-2-ylmethylidene)-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(furan-2-ylmethylidene)-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 312.35 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-ylmethylidene)-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 747605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).