2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl-diethylazanium

C12H22N3S+ — CID 5210343

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl-diethylazanium
SMILESCC[NH+](CC)CCSc1nc(C)cc(C)n1
InChIInChI=1S/C12H21N3S/c1-5-15(6-2)7-8-16-12-13-10(3)9-11(4)14-12/h9H,5-8H2,1-4H3/p+1
InChIKeyMXWZJAYRBAAEHD-UHFFFAOYSA-O
MW240.40 g/mol
LogP1.11
Rot. Bonds6

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl-diethylazanium

2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl-diethylazanium (PubChem CID 5210343) has the molecular formula C12H22N3S+ and a molecular weight of 240.40 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl-diethylazanium.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl-diethylazanium
PubChem CID5210343
Molecular FormulaC12H22N3S+
Molecular Weight240.40 g/mol
Exact Mass240.15
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl-diethylazanium
SMILESCC[NH+](CC)CCSc1nc(C)cc(C)n1
InChIInChI=1S/C12H21N3S/c1-5-15(6-2)7-8-16-12-13-10(3)9-11(4)14-12/h9H,5-8H2,1-4H3/p+1
InChIKeyMXWZJAYRBAAEHD-UHFFFAOYSA-O
XLogP1.11
TPSA30.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.40
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl-diethylazanium?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl-diethylazanium (CID 5210343) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl-diethylazanium.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl-diethylazanium?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl-diethylazanium is CC[NH+](CC)CCSc1nc(C)cc(C)n1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl-diethylazanium?
The InChIKey is MXWZJAYRBAAEHD-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H21N3S/c1-5-15(6-2)7-8-16-12-13-10(3)9-11(4)14-12/h9H,5-8H2,1-4H3/p+1.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl-diethylazanium?
2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl-diethylazanium has a molecular weight of 240.40 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl-diethylazanium is sourced from PubChem (CID 5210343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).