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

C26H24N6S4 — CID 25032526

IUPAC[4-(3-methylanilino)-6-[(4-methylphenyl)carbamothioylsulfanyl]-1,3,5-triazin-2-yl] N-(4-methylphenyl)carbamodithioate
SMILESCc1ccc(NC(=S)Sc2nc(Nc3cccc(C)c3)nc(SC(=S)Nc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C26H24N6S4/c1-16-7-11-19(12-8-16)28-25(33)35-23-30-22(27-21-6-4-5-18(3)15-21)31-24(32-23)36-26(34)29-20-13-9-17(2)10-14-20/h4-15H,1-3H3,(H,28,33)(H,29,34)(H,27,30,31,32)
InChIKeyRYPLFVNQGJNNFA-UHFFFAOYSA-N
MW548.79 g/mol
LogP7.52
Rot. Bonds6

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

[4-(3-methylanilino)-6-[(4-methylphenyl)carbamothioylsulfanyl]-1,3,5-triazin-2-yl] N-(4-methylphenyl)carbamodithioate (PubChem CID 25032526) has the molecular formula C26H24N6S4 and a molecular weight of 548.79 g/mol. Its IUPAC name is [4-(3-methylanilino)-6-[(4-methylphenyl)carbamothioylsulfanyl]-1,3,5-triazin-2-yl] N-(4-methylphenyl)carbamodithioate.

Molecular Properties

Compound Name[4-(3-methylanilino)-6-[(4-methylphenyl)carbamothioylsulfanyl]-1,3,5-triazin-2-yl] N-(4-methylphenyl)carbamodithioate
PubChem CID25032526
Molecular FormulaC26H24N6S4
Molecular Weight548.79 g/mol
Exact Mass548.09
IUPAC Name[4-(3-methylanilino)-6-[(4-methylphenyl)carbamothioylsulfanyl]-1,3,5-triazin-2-yl] N-(4-methylphenyl)carbamodithioate
SMILESCc1ccc(NC(=S)Sc2nc(Nc3cccc(C)c3)nc(SC(=S)Nc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C26H24N6S4/c1-16-7-11-19(12-8-16)28-25(33)35-23-30-22(27-21-6-4-5-18(3)15-21)31-24(32-23)36-26(34)29-20-13-9-17(2)10-14-20/h4-15H,1-3H3,(H,28,33)(H,29,34)(H,27,30,31,32)
InChIKeyRYPLFVNQGJNNFA-UHFFFAOYSA-N
XLogP7.52
TPSA74.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.79
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(3-methylanilino)-6-[(4-methylphenyl)carbamothioylsulfanyl]-1,3,5-triazin-2-yl] N-(4-methylphenyl)carbamodithioate?
The IUPAC name of [4-(3-methylanilino)-6-[(4-methylphenyl)carbamothioylsulfanyl]-1,3,5-triazin-2-yl] N-(4-methylphenyl)carbamodithioate (CID 25032526) is [4-(3-methylanilino)-6-[(4-methylphenyl)carbamothioylsulfanyl]-1,3,5-triazin-2-yl] N-(4-methylphenyl)carbamodithioate.
What is the SMILES notation for [4-(3-methylanilino)-6-[(4-methylphenyl)carbamothioylsulfanyl]-1,3,5-triazin-2-yl] N-(4-methylphenyl)carbamodithioate?
The canonical SMILES for [4-(3-methylanilino)-6-[(4-methylphenyl)carbamothioylsulfanyl]-1,3,5-triazin-2-yl] N-(4-methylphenyl)carbamodithioate is Cc1ccc(NC(=S)Sc2nc(Nc3cccc(C)c3)nc(SC(=S)Nc3ccc(C)cc3)n2)cc1.
What is the InChIKey of [4-(3-methylanilino)-6-[(4-methylphenyl)carbamothioylsulfanyl]-1,3,5-triazin-2-yl] N-(4-methylphenyl)carbamodithioate?
The InChIKey is RYPLFVNQGJNNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6S4/c1-16-7-11-19(12-8-16)28-25(33)35-23-30-22(27-21-6-4-5-18(3)15-21)31-24(32-23)36-26(34)29-20-13-9-17(2)10-14-20/h4-15H,1-3H3,(H,28,33)(H,29,34)(H,27,30,31,32).
What are the key properties of [4-(3-methylanilino)-6-[(4-methylphenyl)carbamothioylsulfanyl]-1,3,5-triazin-2-yl] N-(4-methylphenyl)carbamodithioate?
[4-(3-methylanilino)-6-[(4-methylphenyl)carbamothioylsulfanyl]-1,3,5-triazin-2-yl] N-(4-methylphenyl)carbamodithioate has a molecular weight of 548.79 g/mol, XLogP of 7.52, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylanilino)-6-[(4-methylphenyl)carbamothioylsulfanyl]-1,3,5-triazin-2-yl] N-(4-methylphenyl)carbamodithioate is sourced from PubChem (CID 25032526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).