4,6-bis[2-[(4-methylphenyl)methylsulfanyl]ethoxy]-1H-1,3,5-triazin-2-one

C23H27N3O3S2 — CID 139880686

IUPAC4,6-bis[2-[(4-methylphenyl)methylsulfanyl]ethoxy]-1H-1,3,5-triazin-2-one
SMILESCc1ccc(CSCCOc2nc(OCCSCc3ccc(C)cc3)[nH]c(=O)n2)cc1
InChIInChI=1S/C23H27N3O3S2/c1-17-3-7-19(8-4-17)15-30-13-11-28-22-24-21(27)25-23(26-22)29-12-14-31-16-20-9-5-18(2)6-10-20/h3-10H,11-16H2,1-2H3,(H,24,25,26,27)
InChIKeyGBFXAXOFFLVRJT-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.41
Rot. Bonds12

About 4,6-bis[2-[(4-methylphenyl)methylsulfanyl]ethoxy]-1H-1,3,5-triazin-2-one

4,6-bis[2-[(4-methylphenyl)methylsulfanyl]ethoxy]-1H-1,3,5-triazin-2-one (PubChem CID 139880686) has the molecular formula C23H27N3O3S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 4,6-bis[2-[(4-methylphenyl)methylsulfanyl]ethoxy]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4,6-bis[2-[(4-methylphenyl)methylsulfanyl]ethoxy]-1H-1,3,5-triazin-2-one
PubChem CID139880686
Molecular FormulaC23H27N3O3S2
Molecular Weight457.62 g/mol
Exact Mass457.15
IUPAC Name4,6-bis[2-[(4-methylphenyl)methylsulfanyl]ethoxy]-1H-1,3,5-triazin-2-one
SMILESCc1ccc(CSCCOc2nc(OCCSCc3ccc(C)cc3)[nH]c(=O)n2)cc1
InChIInChI=1S/C23H27N3O3S2/c1-17-3-7-19(8-4-17)15-30-13-11-28-22-24-21(27)25-23(26-22)29-12-14-31-16-20-9-5-18(2)6-10-20/h3-10H,11-16H2,1-2H3,(H,24,25,26,27)
InChIKeyGBFXAXOFFLVRJT-UHFFFAOYSA-N
XLogP4.41
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4,6-bis[2-[(4-methylphenyl)methylsulfanyl]ethoxy]-1H-1,3,5-triazin-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

Related Compounds

2,4,6-tris(2-benzylsulfanylethoxy)-1,3,5-triazine
CID 139880663
4-[2-(4-methylphenoxy)ethylsulfanylmethyl]benzoic acid
CID 45409306
methyl 3-[(4-methylphenyl)methylsulfanyl]propanoate
CID 17380371
1-(3,3-dimethylbutylsulfanylmethyl)-4-methylbenzene
CID 130435874
5-[(4-methylphenyl)methylsulfanyl]-1,2,4-thiadiazol-3-one
CID 54220612
4-[3-(4-methylphenoxy)propylsulfanylmethyl]benzonitrile
CID 82178368
3-hydroxy-5-[(4-methylphenyl)methylsulfanyl]pentanoic acid
CID 22388904
4-methoxy-6-prop-2-enoxy-1H-1,3,5-triazin-2-one
CID 89331249
5-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 32680974
2-[2-(4-methylphenoxy)ethylsulfanyl]ethanamine
CID 28918398
2-[(4-methylphenyl)methylsulfanylmethyl]-1H-benzimidazole
CID 954581
4-[(4-methylphenyl)methylsulfanylmethyl]aniline
CID 82177912

Frequently Asked Questions

What is the IUPAC name of 4,6-bis[2-[(4-methylphenyl)methylsulfanyl]ethoxy]-1H-1,3,5-triazin-2-one?
The IUPAC name of 4,6-bis[2-[(4-methylphenyl)methylsulfanyl]ethoxy]-1H-1,3,5-triazin-2-one (CID 139880686) is 4,6-bis[2-[(4-methylphenyl)methylsulfanyl]ethoxy]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 4,6-bis[2-[(4-methylphenyl)methylsulfanyl]ethoxy]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 4,6-bis[2-[(4-methylphenyl)methylsulfanyl]ethoxy]-1H-1,3,5-triazin-2-one is Cc1ccc(CSCCOc2nc(OCCSCc3ccc(C)cc3)[nH]c(=O)n2)cc1.
What is the InChIKey of 4,6-bis[2-[(4-methylphenyl)methylsulfanyl]ethoxy]-1H-1,3,5-triazin-2-one?
The InChIKey is GBFXAXOFFLVRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S2/c1-17-3-7-19(8-4-17)15-30-13-11-28-22-24-21(27)25-23(26-22)29-12-14-31-16-20-9-5-18(2)6-10-20/h3-10H,11-16H2,1-2H3,(H,24,25,26,27).
What are the key properties of 4,6-bis[2-[(4-methylphenyl)methylsulfanyl]ethoxy]-1H-1,3,5-triazin-2-one?
4,6-bis[2-[(4-methylphenyl)methylsulfanyl]ethoxy]-1H-1,3,5-triazin-2-one has a molecular weight of 457.62 g/mol, XLogP of 4.41, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[2-[(4-methylphenyl)methylsulfanyl]ethoxy]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 139880686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).