1,1-diethyl-2-methylsulfanyl-2H-1,3,5-triazin-1-ium

C8H16N3S+ — CID 70229988

IUPAC1,1-diethyl-2-methylsulfanyl-2H-1,3,5-triazin-1-ium
SMILESCC[N+]1(CC)C=NC=NC1SC
InChIInChI=1S/C8H16N3S/c1-4-11(5-2)7-9-6-10-8(11)12-3/h6-8H,4-5H2,1-3H3/q+1
InChIKeyDFKZCNSBRUHLHA-UHFFFAOYSA-N
MW186.30 g/mol
LogP1.56
Rot. Bonds3

About 1,1-diethyl-2-methylsulfanyl-2H-1,3,5-triazin-1-ium

1,1-diethyl-2-methylsulfanyl-2H-1,3,5-triazin-1-ium (PubChem CID 70229988) has the molecular formula C8H16N3S+ and a molecular weight of 186.30 g/mol. Its IUPAC name is 1,1-diethyl-2-methylsulfanyl-2H-1,3,5-triazin-1-ium.

Molecular Properties

Compound Name1,1-diethyl-2-methylsulfanyl-2H-1,3,5-triazin-1-ium
PubChem CID70229988
Molecular FormulaC8H16N3S+
Molecular Weight186.30 g/mol
Exact Mass186.11
IUPAC Name1,1-diethyl-2-methylsulfanyl-2H-1,3,5-triazin-1-ium
SMILESCC[N+]1(CC)C=NC=NC1SC
InChIInChI=1S/C8H16N3S/c1-4-11(5-2)7-9-6-10-8(11)12-3/h6-8H,4-5H2,1-3H3/q+1
InChIKeyDFKZCNSBRUHLHA-UHFFFAOYSA-N
XLogP1.56
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-2-methylsulfanyl-2H-1,3,5-triazin-1-ium?
The IUPAC name of 1,1-diethyl-2-methylsulfanyl-2H-1,3,5-triazin-1-ium (CID 70229988) is 1,1-diethyl-2-methylsulfanyl-2H-1,3,5-triazin-1-ium.
What is the SMILES notation for 1,1-diethyl-2-methylsulfanyl-2H-1,3,5-triazin-1-ium?
The canonical SMILES for 1,1-diethyl-2-methylsulfanyl-2H-1,3,5-triazin-1-ium is CC[N+]1(CC)C=NC=NC1SC.
What is the InChIKey of 1,1-diethyl-2-methylsulfanyl-2H-1,3,5-triazin-1-ium?
The InChIKey is DFKZCNSBRUHLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N3S/c1-4-11(5-2)7-9-6-10-8(11)12-3/h6-8H,4-5H2,1-3H3/q+1.
What are the key properties of 1,1-diethyl-2-methylsulfanyl-2H-1,3,5-triazin-1-ium?
1,1-diethyl-2-methylsulfanyl-2H-1,3,5-triazin-1-ium has a molecular weight of 186.30 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-methylsulfanyl-2H-1,3,5-triazin-1-ium is sourced from PubChem (CID 70229988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).