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

C17H22N6OS2 — CID 2067642

IUPAC[4-amino-6-(2,4-dimethylanilino)-1,3,5-triazin-2-yl]methyl morpholine-4-carbodithioate
SMILESCc1ccc(Nc2nc(N)nc(CSC(=S)N3CCOCC3)n2)c(C)c1
InChIInChI=1S/C17H22N6OS2/c1-11-3-4-13(12(2)9-11)19-16-21-14(20-15(18)22-16)10-26-17(25)23-5-7-24-8-6-23/h3-4,9H,5-8,10H2,1-2H3,(H3,18,19,20,21,22)
InChIKeyIIFPDZNLPHTEIO-UHFFFAOYSA-N
MW390.54 g/mol
LogP2.66
Rot. Bonds4

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

[4-amino-6-(2,4-dimethylanilino)-1,3,5-triazin-2-yl]methyl morpholine-4-carbodithioate (PubChem CID 2067642) has the molecular formula C17H22N6OS2 and a molecular weight of 390.54 g/mol. Its IUPAC name is [4-amino-6-(2,4-dimethylanilino)-1,3,5-triazin-2-yl]methyl morpholine-4-carbodithioate.

Molecular Properties

Compound Name[4-amino-6-(2,4-dimethylanilino)-1,3,5-triazin-2-yl]methyl morpholine-4-carbodithioate
PubChem CID2067642
Molecular FormulaC17H22N6OS2
Molecular Weight390.54 g/mol
Exact Mass390.13
IUPAC Name[4-amino-6-(2,4-dimethylanilino)-1,3,5-triazin-2-yl]methyl morpholine-4-carbodithioate
SMILESCc1ccc(Nc2nc(N)nc(CSC(=S)N3CCOCC3)n2)c(C)c1
InChIInChI=1S/C17H22N6OS2/c1-11-3-4-13(12(2)9-11)19-16-21-14(20-15(18)22-16)10-26-17(25)23-5-7-24-8-6-23/h3-4,9H,5-8,10H2,1-2H3,(H3,18,19,20,21,22)
InChIKeyIIFPDZNLPHTEIO-UHFFFAOYSA-N
XLogP2.66
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.54
LogP ≤ 52.66
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-(2,4-dimethylanilino)-1,3,5-triazin-2-yl]methyl morpholine-4-carbodithioate?
The IUPAC name of [4-amino-6-(2,4-dimethylanilino)-1,3,5-triazin-2-yl]methyl morpholine-4-carbodithioate (CID 2067642) is [4-amino-6-(2,4-dimethylanilino)-1,3,5-triazin-2-yl]methyl morpholine-4-carbodithioate.
What is the SMILES notation for [4-amino-6-(2,4-dimethylanilino)-1,3,5-triazin-2-yl]methyl morpholine-4-carbodithioate?
The canonical SMILES for [4-amino-6-(2,4-dimethylanilino)-1,3,5-triazin-2-yl]methyl morpholine-4-carbodithioate is Cc1ccc(Nc2nc(N)nc(CSC(=S)N3CCOCC3)n2)c(C)c1.
What is the InChIKey of [4-amino-6-(2,4-dimethylanilino)-1,3,5-triazin-2-yl]methyl morpholine-4-carbodithioate?
The InChIKey is IIFPDZNLPHTEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6OS2/c1-11-3-4-13(12(2)9-11)19-16-21-14(20-15(18)22-16)10-26-17(25)23-5-7-24-8-6-23/h3-4,9H,5-8,10H2,1-2H3,(H3,18,19,20,21,22).
What are the key properties of [4-amino-6-(2,4-dimethylanilino)-1,3,5-triazin-2-yl]methyl morpholine-4-carbodithioate?
[4-amino-6-(2,4-dimethylanilino)-1,3,5-triazin-2-yl]methyl morpholine-4-carbodithioate has a molecular weight of 390.54 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2,4-dimethylanilino)-1,3,5-triazin-2-yl]methyl morpholine-4-carbodithioate is sourced from PubChem (CID 2067642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).