diethyl-(2-methylpropyl)-[[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]azanium

C16H33N6S+ — CID 21437138

IUPACdiethyl-(2-methylpropyl)-[[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]azanium
SMILESCC[N+](CC)(CNc1nc(NC(C)C)nc(SC)n1)CC(C)C
InChIInChI=1S/C16H33N6S/c1-8-22(9-2,10-12(3)4)11-17-14-19-15(18-13(5)6)21-16(20-14)23-7/h12-13H,8-11H2,1-7H3,(H2,17,18,19,20,21)/q+1
InChIKeyWFEHTMNOOAXXGT-UHFFFAOYSA-N
MW341.55 g/mol
LogP3.30
Rot. Bonds10

About diethyl-(2-methylpropyl)-[[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]azanium

diethyl-(2-methylpropyl)-[[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]azanium (PubChem CID 21437138) has the molecular formula C16H33N6S+ and a molecular weight of 341.55 g/mol. Its IUPAC name is diethyl-(2-methylpropyl)-[[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]azanium.

Molecular Properties

Compound Namediethyl-(2-methylpropyl)-[[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]azanium
PubChem CID21437138
Molecular FormulaC16H33N6S+
Molecular Weight341.55 g/mol
Exact Mass341.25
IUPAC Namediethyl-(2-methylpropyl)-[[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]azanium
SMILESCC[N+](CC)(CNc1nc(NC(C)C)nc(SC)n1)CC(C)C
InChIInChI=1S/C16H33N6S/c1-8-22(9-2,10-12(3)4)11-17-14-19-15(18-13(5)6)21-16(20-14)23-7/h12-13H,8-11H2,1-7H3,(H2,17,18,19,20,21)/q+1
InChIKeyWFEHTMNOOAXXGT-UHFFFAOYSA-N
XLogP3.30
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.55
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze diethyl-(2-methylpropyl)-[[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]azanium with MolForge

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Related Compounds

Ametryn
CID 13263
Terbutryn
CID 13450
Prometryn
CID 4929
Irgarol
CID 91590
Desmetryn
CID 13904
Dimethametryn
CID 31573
Deethylametryne
CID 608030
1,3,5-Triazine-2,4-diamine, 6-((difluoromethyl)thio)-N-(1-methylethyl)-N'-propyl-
CID 190519
1,3,5-Triazine-2,4-diamine, 6-((difluoromethyl)thio)-N-ethyl-N'-(1-methylpropyl)-
CID 190510
1,3,5-Triazine-2,4-diamine, 6-((difluoromethyl)thio)-N-(1-methylethyl)-N'-(1-methylpropyl)-
CID 190521
Terbutryn D5 (ethyl D5)
CID 101747075
Prometryn-d14 (di-iso-propyl-d14)
CID 167995485

Frequently Asked Questions

What is the IUPAC name of diethyl-(2-methylpropyl)-[[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]azanium?
The IUPAC name of diethyl-(2-methylpropyl)-[[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]azanium (CID 21437138) is diethyl-(2-methylpropyl)-[[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]azanium.
What is the SMILES notation for diethyl-(2-methylpropyl)-[[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]azanium?
The canonical SMILES for diethyl-(2-methylpropyl)-[[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]azanium is CC[N+](CC)(CNc1nc(NC(C)C)nc(SC)n1)CC(C)C.
What is the InChIKey of diethyl-(2-methylpropyl)-[[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]azanium?
The InChIKey is WFEHTMNOOAXXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N6S/c1-8-22(9-2,10-12(3)4)11-17-14-19-15(18-13(5)6)21-16(20-14)23-7/h12-13H,8-11H2,1-7H3,(H2,17,18,19,20,21)/q+1.
What are the key properties of diethyl-(2-methylpropyl)-[[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]azanium?
diethyl-(2-methylpropyl)-[[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]azanium has a molecular weight of 341.55 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-(2-methylpropyl)-[[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]azanium is sourced from PubChem (CID 21437138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).