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

C16H20N6OS2 — CID 1397223

IUPAC[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl morpholine-4-carbodithioate
SMILESCc1cccc(Nc2nc(N)nc(CSC(=S)N3CCOCC3)n2)c1
InChIInChI=1S/C16H20N6OS2/c1-11-3-2-4-12(9-11)18-15-20-13(19-14(17)21-15)10-25-16(24)22-5-7-23-8-6-22/h2-4,9H,5-8,10H2,1H3,(H3,17,18,19,20,21)
InChIKeyQRMIVGIWNJAQPH-UHFFFAOYSA-N
MW376.51 g/mol
LogP2.36
Rot. Bonds4

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

[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl morpholine-4-carbodithioate (PubChem CID 1397223) has the molecular formula C16H20N6OS2 and a molecular weight of 376.51 g/mol. Its IUPAC name is [4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl morpholine-4-carbodithioate.

Molecular Properties

Compound Name[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl morpholine-4-carbodithioate
PubChem CID1397223
Molecular FormulaC16H20N6OS2
Molecular Weight376.51 g/mol
Exact Mass376.11
IUPAC Name[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl morpholine-4-carbodithioate
SMILESCc1cccc(Nc2nc(N)nc(CSC(=S)N3CCOCC3)n2)c1
InChIInChI=1S/C16H20N6OS2/c1-11-3-2-4-12(9-11)18-15-20-13(19-14(17)21-15)10-25-16(24)22-5-7-23-8-6-22/h2-4,9H,5-8,10H2,1H3,(H3,17,18,19,20,21)
InChIKeyQRMIVGIWNJAQPH-UHFFFAOYSA-N
XLogP2.36
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 52.36
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-(3-methylanilino)-1,3,5-triazin-2-yl]methyl morpholine-4-carbodithioate?
The IUPAC name of [4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl morpholine-4-carbodithioate (CID 1397223) is [4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl morpholine-4-carbodithioate.
What is the SMILES notation for [4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl morpholine-4-carbodithioate?
The canonical SMILES for [4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl morpholine-4-carbodithioate is Cc1cccc(Nc2nc(N)nc(CSC(=S)N3CCOCC3)n2)c1.
What is the InChIKey of [4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl morpholine-4-carbodithioate?
The InChIKey is QRMIVGIWNJAQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6OS2/c1-11-3-2-4-12(9-11)18-15-20-13(19-14(17)21-15)10-25-16(24)22-5-7-23-8-6-22/h2-4,9H,5-8,10H2,1H3,(H3,17,18,19,20,21).
What are the key properties of [4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl morpholine-4-carbodithioate?
[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl morpholine-4-carbodithioate has a molecular weight of 376.51 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl morpholine-4-carbodithioate is sourced from PubChem (CID 1397223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).