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

C25H24N6S2 — CID 25032530

IUPAC[4,6-bis(3-methylanilino)-1,3,5-triazin-2-yl] N-(3-methylphenyl)carbamodithioate
SMILESCc1cccc(NC(=S)Sc2nc(Nc3cccc(C)c3)nc(Nc3cccc(C)c3)n2)c1
InChIInChI=1S/C25H24N6S2/c1-16-7-4-10-19(13-16)26-22-29-23(27-20-11-5-8-17(2)14-20)31-24(30-22)33-25(32)28-21-12-6-9-18(3)15-21/h4-15H,1-3H3,(H,28,32)(H2,26,27,29,30,31)
InChIKeyXSVJOVLRFDWVAL-UHFFFAOYSA-N
MW472.64 g/mol
LogP6.77
Rot. Bonds6

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

[4,6-bis(3-methylanilino)-1,3,5-triazin-2-yl] N-(3-methylphenyl)carbamodithioate (PubChem CID 25032530) has the molecular formula C25H24N6S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is [4,6-bis(3-methylanilino)-1,3,5-triazin-2-yl] N-(3-methylphenyl)carbamodithioate.

Molecular Properties

Compound Name[4,6-bis(3-methylanilino)-1,3,5-triazin-2-yl] N-(3-methylphenyl)carbamodithioate
PubChem CID25032530
Molecular FormulaC25H24N6S2
Molecular Weight472.64 g/mol
Exact Mass472.15
IUPAC Name[4,6-bis(3-methylanilino)-1,3,5-triazin-2-yl] N-(3-methylphenyl)carbamodithioate
SMILESCc1cccc(NC(=S)Sc2nc(Nc3cccc(C)c3)nc(Nc3cccc(C)c3)n2)c1
InChIInChI=1S/C25H24N6S2/c1-16-7-4-10-19(13-16)26-22-29-23(27-20-11-5-8-17(2)14-20)31-24(30-22)33-25(32)28-21-12-6-9-18(3)15-21/h4-15H,1-3H3,(H,28,32)(H2,26,27,29,30,31)
InChIKeyXSVJOVLRFDWVAL-UHFFFAOYSA-N
XLogP6.77
TPSA74.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.64
LogP ≤ 56.77
H-Bond Donors ≤ 53
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 [4,6-bis(3-methylanilino)-1,3,5-triazin-2-yl] N-(3-methylphenyl)carbamodithioate?
The IUPAC name of [4,6-bis(3-methylanilino)-1,3,5-triazin-2-yl] N-(3-methylphenyl)carbamodithioate (CID 25032530) is [4,6-bis(3-methylanilino)-1,3,5-triazin-2-yl] N-(3-methylphenyl)carbamodithioate.
What is the SMILES notation for [4,6-bis(3-methylanilino)-1,3,5-triazin-2-yl] N-(3-methylphenyl)carbamodithioate?
The canonical SMILES for [4,6-bis(3-methylanilino)-1,3,5-triazin-2-yl] N-(3-methylphenyl)carbamodithioate is Cc1cccc(NC(=S)Sc2nc(Nc3cccc(C)c3)nc(Nc3cccc(C)c3)n2)c1.
What is the InChIKey of [4,6-bis(3-methylanilino)-1,3,5-triazin-2-yl] N-(3-methylphenyl)carbamodithioate?
The InChIKey is XSVJOVLRFDWVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6S2/c1-16-7-4-10-19(13-16)26-22-29-23(27-20-11-5-8-17(2)14-20)31-24(30-22)33-25(32)28-21-12-6-9-18(3)15-21/h4-15H,1-3H3,(H,28,32)(H2,26,27,29,30,31).
What are the key properties of [4,6-bis(3-methylanilino)-1,3,5-triazin-2-yl] N-(3-methylphenyl)carbamodithioate?
[4,6-bis(3-methylanilino)-1,3,5-triazin-2-yl] N-(3-methylphenyl)carbamodithioate has a molecular weight of 472.64 g/mol, XLogP of 6.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-bis(3-methylanilino)-1,3,5-triazin-2-yl] N-(3-methylphenyl)carbamodithioate is sourced from PubChem (CID 25032530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).