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

C15H10N2O2S — CID 694858

IUPAC5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1cccc2ccccc12
InChIInChI=1S/C15H10N2O2S/c18-13-12(14(19)17-15(20)16-13)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H,(H2,16,17,18,19,20)
InChIKeyQPTGWITYTSXRJB-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.75
Rot. Bonds1

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

5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 694858) has the molecular formula C15H10N2O2S and a molecular weight of 282.32 g/mol. Its IUPAC name is 5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID694858
Molecular FormulaC15H10N2O2S
Molecular Weight282.32 g/mol
Exact Mass282.05
IUPAC Name5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1cccc2ccccc12
InChIInChI=1S/C15H10N2O2S/c18-13-12(14(19)17-15(20)16-13)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H,(H2,16,17,18,19,20)
InChIKeyQPTGWITYTSXRJB-UHFFFAOYSA-N
XLogP1.75
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.75
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'}

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Related Compounds

5-(9-Anthracenylmethylene)barbituric acid
CID 360573
5-Benzylidene-2-thioxodihydropyrimidine-4,6(1h,5h)-dione
CID 708284
5-(2-Naphthalenylmethylidene)-1,3-diazinane-2,4,6-trione
CID 262424
5-(Anthracen-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3246331
N-[(4-methyl-1-piperazinyl)carbothioyl]-3-(1-naphthyl)acrylamide
CID 1791457
5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 727442
5-[(4-Phenylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3610426
5-Anthracen-9-ylmethylene-2-thioxo-dihydro-pyrimidine-4,6-dione
CID 815375
5-[(2E,4E)-5-phenylpenta-2,4-dienylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 145952994
5-[(E)-3-naphthalen-1-ylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 145959819
5-methyl-6-(1-naphthylmethyl)-2-thioxo-1H-pyrimidin-4-one
CID 3001449
5-(2-methylbenzylidene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 879478

Frequently Asked Questions

What is the IUPAC name of 5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 694858) is 5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1cccc2ccccc12.
What is the InChIKey of 5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is QPTGWITYTSXRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O2S/c18-13-12(14(19)17-15(20)16-13)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H,(H2,16,17,18,19,20).
What are the key properties of 5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 282.32 g/mol, XLogP of 1.75, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 694858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).