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

C18H16N2O2S — CID 90090543

IUPAC1,3-dimethyl-5-(1-naphthalen-1-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(=C1C(=O)N(C)C(=S)N(C)C1=O)c1cccc2ccccc12
InChIInChI=1S/C18H16N2O2S/c1-11(13-10-6-8-12-7-4-5-9-14(12)13)15-16(21)19(2)18(23)20(3)17(15)22/h4-10H,1-3H3
InChIKeyUPRGLFMGFOYIHI-UHFFFAOYSA-N
MW324.41 g/mol
LogP2.83
Rot. Bonds1

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

1,3-dimethyl-5-(1-naphthalen-1-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 90090543) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 1,3-dimethyl-5-(1-naphthalen-1-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-(1-naphthalen-1-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID90090543
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name1,3-dimethyl-5-(1-naphthalen-1-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(=C1C(=O)N(C)C(=S)N(C)C1=O)c1cccc2ccccc12
InChIInChI=1S/C18H16N2O2S/c1-11(13-10-6-8-12-7-4-5-9-14(12)13)15-16(21)19(2)18(23)20(3)17(15)22/h4-10H,1-3H3
InChIKeyUPRGLFMGFOYIHI-UHFFFAOYSA-N
XLogP2.83
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1,3-dimethyl-5-(1-naphthalen-1-ylethylidene)-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

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(1-naphthalen-1-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-dimethyl-5-(1-naphthalen-1-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 90090543) is 1,3-dimethyl-5-(1-naphthalen-1-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-dimethyl-5-(1-naphthalen-1-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-dimethyl-5-(1-naphthalen-1-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is CC(=C1C(=O)N(C)C(=S)N(C)C1=O)c1cccc2ccccc12.
What is the InChIKey of 1,3-dimethyl-5-(1-naphthalen-1-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is UPRGLFMGFOYIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-11(13-10-6-8-12-7-4-5-9-14(12)13)15-16(21)19(2)18(23)20(3)17(15)22/h4-10H,1-3H3.
What are the key properties of 1,3-dimethyl-5-(1-naphthalen-1-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-dimethyl-5-(1-naphthalen-1-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 324.41 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(1-naphthalen-1-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 90090543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).