(5R)-5-(benzyliminomethyl)-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C20H19N3O2S — CID 6997960

IUPAC(5R)-5-(benzyliminomethyl)-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(C)c(N2C(=O)[C@H](/C=N/Cc3ccccc3)C(=O)NC2=S)c1
InChIInChI=1S/C20H19N3O2S/c1-13-8-9-14(2)17(10-13)23-19(25)16(18(24)22-20(23)26)12-21-11-15-6-4-3-5-7-15/h3-10,12,16H,11H2,1-2H3,(H,22,24,26)/b21-12+/t16-/m1/s1
InChIKeyJYCQKNJNJKGAPY-SVZNOHIVSA-N
MW365.46 g/mol
LogP2.94
Rot. Bonds4

About (5R)-5-(benzyliminomethyl)-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5R)-5-(benzyliminomethyl)-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 6997960) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is (5R)-5-(benzyliminomethyl)-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5R)-5-(benzyliminomethyl)-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID6997960
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name(5R)-5-(benzyliminomethyl)-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(C)c(N2C(=O)[C@H](/C=N/Cc3ccccc3)C(=O)NC2=S)c1
InChIInChI=1S/C20H19N3O2S/c1-13-8-9-14(2)17(10-13)23-19(25)16(18(24)22-20(23)26)12-21-11-15-6-4-3-5-7-15/h3-10,12,16H,11H2,1-2H3,(H,22,24,26)/b21-12+/t16-/m1/s1
InChIKeyJYCQKNJNJKGAPY-SVZNOHIVSA-N
XLogP2.94
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5R)-5-(benzyliminomethyl)-1-(2,5-dimethylphenyl)-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 (5R)-5-(benzyliminomethyl)-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5R)-5-(benzyliminomethyl)-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 6997960) is (5R)-5-(benzyliminomethyl)-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5R)-5-(benzyliminomethyl)-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5R)-5-(benzyliminomethyl)-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(C)c(N2C(=O)[C@H](/C=N/Cc3ccccc3)C(=O)NC2=S)c1.
What is the InChIKey of (5R)-5-(benzyliminomethyl)-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is JYCQKNJNJKGAPY-SVZNOHIVSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-13-8-9-14(2)17(10-13)23-19(25)16(18(24)22-20(23)26)12-21-11-15-6-4-3-5-7-15/h3-10,12,16H,11H2,1-2H3,(H,22,24,26)/b21-12+/t16-/m1/s1.
What are the key properties of (5R)-5-(benzyliminomethyl)-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5R)-5-(benzyliminomethyl)-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 365.46 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(benzyliminomethyl)-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 6997960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).