1,5-dibenzyl-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one

C19H21N3OS — CID 10688468

IUPAC1,5-dibenzyl-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one
SMILESCSC1=NC(=O)N(Cc2ccccc2)CCN1Cc1ccccc1
InChIInChI=1S/C19H21N3OS/c1-24-19-20-18(23)21(14-16-8-4-2-5-9-16)12-13-22(19)15-17-10-6-3-7-11-17/h2-11H,12-15H2,1H3
InChIKeyIRQISIDZKHELPT-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.84
Rot. Bonds4

About 1,5-dibenzyl-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one

1,5-dibenzyl-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one (PubChem CID 10688468) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 1,5-dibenzyl-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one.

Molecular Properties

Compound Name1,5-dibenzyl-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one
PubChem CID10688468
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name1,5-dibenzyl-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one
SMILESCSC1=NC(=O)N(Cc2ccccc2)CCN1Cc1ccccc1
InChIInChI=1S/C19H21N3OS/c1-24-19-20-18(23)21(14-16-8-4-2-5-9-16)12-13-22(19)15-17-10-6-3-7-11-17/h2-11H,12-15H2,1H3
InChIKeyIRQISIDZKHELPT-UHFFFAOYSA-N
XLogP3.84
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,5-dibenzyl-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one 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 1,5-dibenzyl-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one?
The IUPAC name of 1,5-dibenzyl-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one (CID 10688468) is 1,5-dibenzyl-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one.
What is the SMILES notation for 1,5-dibenzyl-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one?
The canonical SMILES for 1,5-dibenzyl-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one is CSC1=NC(=O)N(Cc2ccccc2)CCN1Cc1ccccc1.
What is the InChIKey of 1,5-dibenzyl-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one?
The InChIKey is IRQISIDZKHELPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-24-19-20-18(23)21(14-16-8-4-2-5-9-16)12-13-22(19)15-17-10-6-3-7-11-17/h2-11H,12-15H2,1H3.
What are the key properties of 1,5-dibenzyl-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one?
1,5-dibenzyl-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one has a molecular weight of 339.46 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibenzyl-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one is sourced from PubChem (CID 10688468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).