O-methyl N-(4,6-diphenoxy-1,3,5-triazin-2-yl)carbamothioate

C17H14N4O3S — CID 12803270

IUPACO-methyl N-(4,6-diphenoxy-1,3,5-triazin-2-yl)carbamothioate
SMILESCOC(=S)Nc1nc(Oc2ccccc2)nc(Oc2ccccc2)n1
InChIInChI=1S/C17H14N4O3S/c1-22-17(25)20-14-18-15(23-12-8-4-2-5-9-12)21-16(19-14)24-13-10-6-3-7-11-13/h2-11H,1H3,(H,18,19,20,21,25)
InChIKeyIGOVJCARPQJAAI-UHFFFAOYSA-N
MW354.39 g/mol
LogP3.80
Rot. Bonds5

About O-methyl N-(4,6-diphenoxy-1,3,5-triazin-2-yl)carbamothioate

O-methyl N-(4,6-diphenoxy-1,3,5-triazin-2-yl)carbamothioate (PubChem CID 12803270) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is O-methyl N-(4,6-diphenoxy-1,3,5-triazin-2-yl)carbamothioate.

Molecular Properties

Compound NameO-methyl N-(4,6-diphenoxy-1,3,5-triazin-2-yl)carbamothioate
PubChem CID12803270
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC NameO-methyl N-(4,6-diphenoxy-1,3,5-triazin-2-yl)carbamothioate
SMILESCOC(=S)Nc1nc(Oc2ccccc2)nc(Oc2ccccc2)n1
InChIInChI=1S/C17H14N4O3S/c1-22-17(25)20-14-18-15(23-12-8-4-2-5-9-12)21-16(19-14)24-13-10-6-3-7-11-13/h2-11H,1H3,(H,18,19,20,21,25)
InChIKeyIGOVJCARPQJAAI-UHFFFAOYSA-N
XLogP3.80
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-methyl N-(4,6-diphenoxy-1,3,5-triazin-2-yl)carbamothioate?
The IUPAC name of O-methyl N-(4,6-diphenoxy-1,3,5-triazin-2-yl)carbamothioate (CID 12803270) is O-methyl N-(4,6-diphenoxy-1,3,5-triazin-2-yl)carbamothioate.
What is the SMILES notation for O-methyl N-(4,6-diphenoxy-1,3,5-triazin-2-yl)carbamothioate?
The canonical SMILES for O-methyl N-(4,6-diphenoxy-1,3,5-triazin-2-yl)carbamothioate is COC(=S)Nc1nc(Oc2ccccc2)nc(Oc2ccccc2)n1.
What is the InChIKey of O-methyl N-(4,6-diphenoxy-1,3,5-triazin-2-yl)carbamothioate?
The InChIKey is IGOVJCARPQJAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S/c1-22-17(25)20-14-18-15(23-12-8-4-2-5-9-12)21-16(19-14)24-13-10-6-3-7-11-13/h2-11H,1H3,(H,18,19,20,21,25).
What are the key properties of O-methyl N-(4,6-diphenoxy-1,3,5-triazin-2-yl)carbamothioate?
O-methyl N-(4,6-diphenoxy-1,3,5-triazin-2-yl)carbamothioate has a molecular weight of 354.39 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-(4,6-diphenoxy-1,3,5-triazin-2-yl)carbamothioate is sourced from PubChem (CID 12803270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).