5-(anthracen-9-ylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C21H16N2O2S — CID 3897593

IUPAC5-(anthracen-9-ylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(=Cc2c3ccccc3cc3ccccc23)C(=O)N(C)C1=S
InChIInChI=1S/C21H16N2O2S/c1-22-19(24)18(20(25)23(2)21(22)26)12-17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17/h3-12H,1-2H3
InChIKeyJEAIQSWOVYNFNS-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.59
Rot. Bonds1

About 5-(anthracen-9-ylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-(anthracen-9-ylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3897593) has the molecular formula C21H16N2O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is 5-(anthracen-9-ylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(anthracen-9-ylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3897593
Molecular FormulaC21H16N2O2S
Molecular Weight360.44 g/mol
Exact Mass360.09
IUPAC Name5-(anthracen-9-ylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(=Cc2c3ccccc3cc3ccccc23)C(=O)N(C)C1=S
InChIInChI=1S/C21H16N2O2S/c1-22-19(24)18(20(25)23(2)21(22)26)12-17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17/h3-12H,1-2H3
InChIKeyJEAIQSWOVYNFNS-UHFFFAOYSA-N
XLogP3.59
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.59
H-Bond Donors ≤ 50
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-9-ylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(anthracen-9-ylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3897593) is 5-(anthracen-9-ylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(anthracen-9-ylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(anthracen-9-ylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)C(=Cc2c3ccccc3cc3ccccc23)C(=O)N(C)C1=S.
What is the InChIKey of 5-(anthracen-9-ylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is JEAIQSWOVYNFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2S/c1-22-19(24)18(20(25)23(2)21(22)26)12-17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17/h3-12H,1-2H3.
What are the key properties of 5-(anthracen-9-ylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(anthracen-9-ylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 360.44 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(anthracen-9-ylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3897593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).