[4,6-bis(3-methylanilino)-1,3,5-triazin-2-yl] N-(4-ethoxyphenyl)carbamodithioate

C26H26N6OS2 — CID 11295047

IUPAC[4,6-bis(3-methylanilino)-1,3,5-triazin-2-yl] N-(4-ethoxyphenyl)carbamodithioate
SMILESCCOc1ccc(NC(=S)Sc2nc(Nc3cccc(C)c3)nc(Nc3cccc(C)c3)n2)cc1
InChIInChI=1S/C26H26N6OS2/c1-4-33-22-13-11-19(12-14-22)29-26(34)35-25-31-23(27-20-9-5-7-17(2)15-20)30-24(32-25)28-21-10-6-8-18(3)16-21/h5-16H,4H2,1-3H3,(H,29,34)(H2,27,28,30,31,32)
InChIKeyQIHXGLLPDFVIRI-UHFFFAOYSA-N
MW502.67 g/mol
LogP6.86
Rot. Bonds8

About [4,6-bis(3-methylanilino)-1,3,5-triazin-2-yl] N-(4-ethoxyphenyl)carbamodithioate

[4,6-bis(3-methylanilino)-1,3,5-triazin-2-yl] N-(4-ethoxyphenyl)carbamodithioate (PubChem CID 11295047) has the molecular formula C26H26N6OS2 and a molecular weight of 502.67 g/mol. Its IUPAC name is [4,6-bis(3-methylanilino)-1,3,5-triazin-2-yl] N-(4-ethoxyphenyl)carbamodithioate.

Molecular Properties

Compound Name[4,6-bis(3-methylanilino)-1,3,5-triazin-2-yl] N-(4-ethoxyphenyl)carbamodithioate
PubChem CID11295047
Molecular FormulaC26H26N6OS2
Molecular Weight502.67 g/mol
Exact Mass502.16
IUPAC Name[4,6-bis(3-methylanilino)-1,3,5-triazin-2-yl] N-(4-ethoxyphenyl)carbamodithioate
SMILESCCOc1ccc(NC(=S)Sc2nc(Nc3cccc(C)c3)nc(Nc3cccc(C)c3)n2)cc1
InChIInChI=1S/C26H26N6OS2/c1-4-33-22-13-11-19(12-14-22)29-26(34)35-25-31-23(27-20-9-5-7-17(2)15-20)30-24(32-25)28-21-10-6-8-18(3)16-21/h5-16H,4H2,1-3H3,(H,29,34)(H2,27,28,30,31,32)
InChIKeyQIHXGLLPDFVIRI-UHFFFAOYSA-N
XLogP6.86
TPSA83.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.67
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4,6-bis(3-methylanilino)-1,3,5-triazin-2-yl] N-(4-ethoxyphenyl)carbamodithioate 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 [4,6-bis(3-methylanilino)-1,3,5-triazin-2-yl] N-(4-ethoxyphenyl)carbamodithioate?
The IUPAC name of [4,6-bis(3-methylanilino)-1,3,5-triazin-2-yl] N-(4-ethoxyphenyl)carbamodithioate (CID 11295047) is [4,6-bis(3-methylanilino)-1,3,5-triazin-2-yl] N-(4-ethoxyphenyl)carbamodithioate.
What is the SMILES notation for [4,6-bis(3-methylanilino)-1,3,5-triazin-2-yl] N-(4-ethoxyphenyl)carbamodithioate?
The canonical SMILES for [4,6-bis(3-methylanilino)-1,3,5-triazin-2-yl] N-(4-ethoxyphenyl)carbamodithioate is CCOc1ccc(NC(=S)Sc2nc(Nc3cccc(C)c3)nc(Nc3cccc(C)c3)n2)cc1.
What is the InChIKey of [4,6-bis(3-methylanilino)-1,3,5-triazin-2-yl] N-(4-ethoxyphenyl)carbamodithioate?
The InChIKey is QIHXGLLPDFVIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6OS2/c1-4-33-22-13-11-19(12-14-22)29-26(34)35-25-31-23(27-20-9-5-7-17(2)15-20)30-24(32-25)28-21-10-6-8-18(3)16-21/h5-16H,4H2,1-3H3,(H,29,34)(H2,27,28,30,31,32).
What are the key properties of [4,6-bis(3-methylanilino)-1,3,5-triazin-2-yl] N-(4-ethoxyphenyl)carbamodithioate?
[4,6-bis(3-methylanilino)-1,3,5-triazin-2-yl] N-(4-ethoxyphenyl)carbamodithioate has a molecular weight of 502.67 g/mol, XLogP of 6.86, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-bis(3-methylanilino)-1,3,5-triazin-2-yl] N-(4-ethoxyphenyl)carbamodithioate is sourced from PubChem (CID 11295047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).