1-ethyl-2-methylsulfanyl-1-propan-2-yl-2H-1,3,5-triazin-1-ium

C9H18N3S+ — CID 67897256

IUPAC1-ethyl-2-methylsulfanyl-1-propan-2-yl-2H-1,3,5-triazin-1-ium
SMILESCC[N+]1(C(C)C)C=NC=NC1SC
InChIInChI=1S/C9H18N3S/c1-5-12(8(2)3)7-10-6-11-9(12)13-4/h6-9H,5H2,1-4H3/q+1
InChIKeyIDXPJIKVFZMXHW-UHFFFAOYSA-N
MW200.33 g/mol
LogP1.95
Rot. Bonds3

About 1-ethyl-2-methylsulfanyl-1-propan-2-yl-2H-1,3,5-triazin-1-ium

1-ethyl-2-methylsulfanyl-1-propan-2-yl-2H-1,3,5-triazin-1-ium (PubChem CID 67897256) has the molecular formula C9H18N3S+ and a molecular weight of 200.33 g/mol. Its IUPAC name is 1-ethyl-2-methylsulfanyl-1-propan-2-yl-2H-1,3,5-triazin-1-ium.

Molecular Properties

Compound Name1-ethyl-2-methylsulfanyl-1-propan-2-yl-2H-1,3,5-triazin-1-ium
PubChem CID67897256
Molecular FormulaC9H18N3S+
Molecular Weight200.33 g/mol
Exact Mass200.12
IUPAC Name1-ethyl-2-methylsulfanyl-1-propan-2-yl-2H-1,3,5-triazin-1-ium
SMILESCC[N+]1(C(C)C)C=NC=NC1SC
InChIInChI=1S/C9H18N3S/c1-5-12(8(2)3)7-10-6-11-9(12)13-4/h6-9H,5H2,1-4H3/q+1
InChIKeyIDXPJIKVFZMXHW-UHFFFAOYSA-N
XLogP1.95
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 51.95
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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Related Compounds

[[Di(propan-2-yl)amino]-methylsulfanylmethylidene]-dimethylazanium iodide
CID 176442201
2-methylsulfanyl-1-propan-2-yl-5,6-dihydro-4H-pyrimidine
CID 12504521
1-tert-butyl-1-ethyl-2-methylsulfanyl-2H-1,3,5-triazin-1-ium
CID 66728291
1-ethyl-1-(3-methylbutan-2-yl)-2-methylsulfanyl-2H-1,3,5-triazin-1-ium
CID 67869336
1-Ethyl-6-methylsulfanyl-3-propan-2-yl-2,4-dihydro-1,3,5-triazine
CID 67897258
1,1-diethyl-2-methylsulfanyl-2H-1,3,5-triazin-1-ium
CID 70229988
Dimethyl-[[methyl(propan-2-yl)amino]-methylsulfanylmethylidene]azanium
CID 87895845
1-tert-butyl-1-ethyl-6-methylsulfanyl-2H-1,3,5-triazin-1-ium
CID 123142808
methyl N-butan-2-yl-N-ethyl-N'-methylcarbamimidothioate
CID 123657797
6-Methylsulfanyl-1,3-di(propan-2-yl)-2,4-dihydro-1,3,5-triazine
CID 140975193
4-ethylsulfanyl-1-propan-2-yl-2H-1,3,5-triazine
CID 141278124
[[Di(propan-2-yl)amino]-methylsulfanylmethylidene]-dimethylazanium
CID 176442202

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-methylsulfanyl-1-propan-2-yl-2H-1,3,5-triazin-1-ium?
The IUPAC name of 1-ethyl-2-methylsulfanyl-1-propan-2-yl-2H-1,3,5-triazin-1-ium (CID 67897256) is 1-ethyl-2-methylsulfanyl-1-propan-2-yl-2H-1,3,5-triazin-1-ium.
What is the SMILES notation for 1-ethyl-2-methylsulfanyl-1-propan-2-yl-2H-1,3,5-triazin-1-ium?
The canonical SMILES for 1-ethyl-2-methylsulfanyl-1-propan-2-yl-2H-1,3,5-triazin-1-ium is CC[N+]1(C(C)C)C=NC=NC1SC.
What is the InChIKey of 1-ethyl-2-methylsulfanyl-1-propan-2-yl-2H-1,3,5-triazin-1-ium?
The InChIKey is IDXPJIKVFZMXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N3S/c1-5-12(8(2)3)7-10-6-11-9(12)13-4/h6-9H,5H2,1-4H3/q+1.
What are the key properties of 1-ethyl-2-methylsulfanyl-1-propan-2-yl-2H-1,3,5-triazin-1-ium?
1-ethyl-2-methylsulfanyl-1-propan-2-yl-2H-1,3,5-triazin-1-ium has a molecular weight of 200.33 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-methylsulfanyl-1-propan-2-yl-2H-1,3,5-triazin-1-ium is sourced from PubChem (CID 67897256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).