5-(2-phenylpropylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

C13H12N2O2S — CID 2803078

IUPAC5-(2-phenylpropylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(C=C1C(=O)NC(=S)NC1=O)c1ccccc1
InChIInChI=1S/C13H12N2O2S/c1-8(9-5-3-2-4-6-9)7-10-11(16)14-13(18)15-12(10)17/h2-8H,1H3,(H2,14,15,16,17,18)
InChIKeyZTQUOQKXTWGKJX-UHFFFAOYSA-N
MW260.32 g/mol
LogP1.25
Rot. Bonds2

About 5-(2-phenylpropylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-(2-phenylpropylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2803078) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 5-(2-phenylpropylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(2-phenylpropylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2803078
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name5-(2-phenylpropylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(C=C1C(=O)NC(=S)NC1=O)c1ccccc1
InChIInChI=1S/C13H12N2O2S/c1-8(9-5-3-2-4-6-9)7-10-11(16)14-13(18)15-12(10)17/h2-8H,1H3,(H2,14,15,16,17,18)
InChIKeyZTQUOQKXTWGKJX-UHFFFAOYSA-N
XLogP1.25
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-phenylpropylidene)-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

5-Cinnamylidenebarbituric acid
CID 727420
5-Ethyldihydro-5-phenyl-2-thioxopyrimidine-4,6(1H,5H)-dione
CID 3033297
Mls002707070
CID 3503374
5-Benzylidenebarbituric acid
CID 241129
5-Benzylidene-2-thioxodihydropyrimidine-4,6(1h,5h)-dione
CID 708284
Pyrimidine-4,6-dione, hexahydro-4-(3-phenyl-2-propenyl)-2-thioxo-
CID 1067804
5-Phenyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 805159
5-[(4-Methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 367142
5-[(4-Fluorophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 676832
5-(Naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 694858
5-(2-Phenylethylidene)-1,3-diazinane-2,4,6-trione
CID 263519
5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 727442

Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylpropylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(2-phenylpropylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2803078) is 5-(2-phenylpropylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(2-phenylpropylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(2-phenylpropylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is CC(C=C1C(=O)NC(=S)NC1=O)c1ccccc1.
What is the InChIKey of 5-(2-phenylpropylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ZTQUOQKXTWGKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-8(9-5-3-2-4-6-9)7-10-11(16)14-13(18)15-12(10)17/h2-8H,1H3,(H2,14,15,16,17,18).
What are the key properties of 5-(2-phenylpropylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(2-phenylpropylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 260.32 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylpropylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2803078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).