[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethylpiperidine-1-carbodithioate

C19H26N6OS2 — CID 4014018

IUPAC[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethylpiperidine-1-carbodithioate
SMILESCOc1ccccc1Nc1nc(N)nc(CSC(=S)N2CC(C)CC(C)C2)n1
InChIInChI=1S/C19H26N6OS2/c1-12-8-13(2)10-25(9-12)19(27)28-11-16-22-17(20)24-18(23-16)21-14-6-4-5-7-15(14)26-3/h4-7,12-13H,8-11H2,1-3H3,(H3,20,21,22,23,24)
InChIKeyYGMKXVKSOHULFY-UHFFFAOYSA-N
MW418.59 g/mol
LogP3.70
Rot. Bonds5

About [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethylpiperidine-1-carbodithioate

[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethylpiperidine-1-carbodithioate (PubChem CID 4014018) has the molecular formula C19H26N6OS2 and a molecular weight of 418.59 g/mol. Its IUPAC name is [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethylpiperidine-1-carbodithioate.

Molecular Properties

Compound Name[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethylpiperidine-1-carbodithioate
PubChem CID4014018
Molecular FormulaC19H26N6OS2
Molecular Weight418.59 g/mol
Exact Mass418.16
IUPAC Name[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethylpiperidine-1-carbodithioate
SMILESCOc1ccccc1Nc1nc(N)nc(CSC(=S)N2CC(C)CC(C)C2)n1
InChIInChI=1S/C19H26N6OS2/c1-12-8-13(2)10-25(9-12)19(27)28-11-16-22-17(20)24-18(23-16)21-14-6-4-5-7-15(14)26-3/h4-7,12-13H,8-11H2,1-3H3,(H3,20,21,22,23,24)
InChIKeyYGMKXVKSOHULFY-UHFFFAOYSA-N
XLogP3.70
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 53.70
H-Bond Donors ≤ 52
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-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethylpiperidine-1-carbodithioate?
The IUPAC name of [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethylpiperidine-1-carbodithioate (CID 4014018) is [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethylpiperidine-1-carbodithioate.
What is the SMILES notation for [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethylpiperidine-1-carbodithioate?
The canonical SMILES for [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethylpiperidine-1-carbodithioate is COc1ccccc1Nc1nc(N)nc(CSC(=S)N2CC(C)CC(C)C2)n1.
What is the InChIKey of [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethylpiperidine-1-carbodithioate?
The InChIKey is YGMKXVKSOHULFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6OS2/c1-12-8-13(2)10-25(9-12)19(27)28-11-16-22-17(20)24-18(23-16)21-14-6-4-5-7-15(14)26-3/h4-7,12-13H,8-11H2,1-3H3,(H3,20,21,22,23,24).
What are the key properties of [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethylpiperidine-1-carbodithioate?
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethylpiperidine-1-carbodithioate has a molecular weight of 418.59 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethylpiperidine-1-carbodithioate is sourced from PubChem (CID 4014018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).