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

C19H12N2O2S — CID 3246331

IUPAC5-(anthracen-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1cccc2cc3ccccc3cc12
InChIInChI=1S/C19H12N2O2S/c22-17-16(18(23)21-19(24)20-17)10-14-7-3-6-13-8-11-4-1-2-5-12(11)9-15(13)14/h1-10H,(H2,20,21,22,23,24)
InChIKeyVZXTYHSPZZIJRW-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.91
Rot. Bonds1

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

5-(anthracen-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3246331) has the molecular formula C19H12N2O2S and a molecular weight of 332.38 g/mol. Its IUPAC name is 5-(anthracen-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(anthracen-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3246331
Molecular FormulaC19H12N2O2S
Molecular Weight332.38 g/mol
Exact Mass332.06
IUPAC Name5-(anthracen-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1cccc2cc3ccccc3cc12
InChIInChI=1S/C19H12N2O2S/c22-17-16(18(23)21-19(24)20-17)10-14-7-3-6-13-8-11-4-1-2-5-12(11)9-15(13)14/h1-10H,(H2,20,21,22,23,24)
InChIKeyVZXTYHSPZZIJRW-UHFFFAOYSA-N
XLogP2.91
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.91
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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(anthracen-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(anthracen-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3246331) is 5-(anthracen-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(anthracen-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(anthracen-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1cccc2cc3ccccc3cc12.
What is the InChIKey of 5-(anthracen-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is VZXTYHSPZZIJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O2S/c22-17-16(18(23)21-19(24)20-17)10-14-7-3-6-13-8-11-4-1-2-5-12(11)9-15(13)14/h1-10H,(H2,20,21,22,23,24).
What are the key properties of 5-(anthracen-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(anthracen-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 332.38 g/mol, XLogP of 2.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(anthracen-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3246331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).