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

C28H28N6O2S4 — CID 11456252

IUPAC[4-[(4-ethoxyphenyl)carbamothioylsulfanyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl] N-(4-ethoxyphenyl)carbamodithioate
SMILESCCOc1ccc(NC(=S)Sc2nc(Nc3cccc(C)c3)nc(SC(=S)Nc3ccc(OCC)cc3)n2)cc1
InChIInChI=1S/C28H28N6O2S4/c1-4-35-22-13-9-19(10-14-22)30-27(37)39-25-32-24(29-21-8-6-7-18(3)17-21)33-26(34-25)40-28(38)31-20-11-15-23(16-12-20)36-5-2/h6-17H,4-5H2,1-3H3,(H,30,37)(H,31,38)(H,29,32,33,34)
InChIKeyDFLGVVHVIBEDTA-UHFFFAOYSA-N
MW608.84 g/mol
LogP7.70
Rot. Bonds10

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

[4-[(4-ethoxyphenyl)carbamothioylsulfanyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl] N-(4-ethoxyphenyl)carbamodithioate (PubChem CID 11456252) has the molecular formula C28H28N6O2S4 and a molecular weight of 608.84 g/mol. Its IUPAC name is [4-[(4-ethoxyphenyl)carbamothioylsulfanyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl] N-(4-ethoxyphenyl)carbamodithioate.

Molecular Properties

Compound Name[4-[(4-ethoxyphenyl)carbamothioylsulfanyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl] N-(4-ethoxyphenyl)carbamodithioate
PubChem CID11456252
Molecular FormulaC28H28N6O2S4
Molecular Weight608.84 g/mol
Exact Mass608.12
IUPAC Name[4-[(4-ethoxyphenyl)carbamothioylsulfanyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl] N-(4-ethoxyphenyl)carbamodithioate
SMILESCCOc1ccc(NC(=S)Sc2nc(Nc3cccc(C)c3)nc(SC(=S)Nc3ccc(OCC)cc3)n2)cc1
InChIInChI=1S/C28H28N6O2S4/c1-4-35-22-13-9-19(10-14-22)30-27(37)39-25-32-24(29-21-8-6-7-18(3)17-21)33-26(34-25)40-28(38)31-20-11-15-23(16-12-20)36-5-2/h6-17H,4-5H2,1-3H3,(H,30,37)(H,31,38)(H,29,32,33,34)
InChIKeyDFLGVVHVIBEDTA-UHFFFAOYSA-N
XLogP7.70
TPSA93.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.84
LogP ≤ 57.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 [4-[(4-ethoxyphenyl)carbamothioylsulfanyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl] N-(4-ethoxyphenyl)carbamodithioate?
The IUPAC name of [4-[(4-ethoxyphenyl)carbamothioylsulfanyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl] N-(4-ethoxyphenyl)carbamodithioate (CID 11456252) is [4-[(4-ethoxyphenyl)carbamothioylsulfanyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl] N-(4-ethoxyphenyl)carbamodithioate.
What is the SMILES notation for [4-[(4-ethoxyphenyl)carbamothioylsulfanyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl] N-(4-ethoxyphenyl)carbamodithioate?
The canonical SMILES for [4-[(4-ethoxyphenyl)carbamothioylsulfanyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl] N-(4-ethoxyphenyl)carbamodithioate is CCOc1ccc(NC(=S)Sc2nc(Nc3cccc(C)c3)nc(SC(=S)Nc3ccc(OCC)cc3)n2)cc1.
What is the InChIKey of [4-[(4-ethoxyphenyl)carbamothioylsulfanyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl] N-(4-ethoxyphenyl)carbamodithioate?
The InChIKey is DFLGVVHVIBEDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2S4/c1-4-35-22-13-9-19(10-14-22)30-27(37)39-25-32-24(29-21-8-6-7-18(3)17-21)33-26(34-25)40-28(38)31-20-11-15-23(16-12-20)36-5-2/h6-17H,4-5H2,1-3H3,(H,30,37)(H,31,38)(H,29,32,33,34).
What are the key properties of [4-[(4-ethoxyphenyl)carbamothioylsulfanyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl] N-(4-ethoxyphenyl)carbamodithioate?
[4-[(4-ethoxyphenyl)carbamothioylsulfanyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl] N-(4-ethoxyphenyl)carbamodithioate has a molecular weight of 608.84 g/mol, XLogP of 7.70, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-ethoxyphenyl)carbamothioylsulfanyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl] N-(4-ethoxyphenyl)carbamodithioate is sourced from PubChem (CID 11456252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).