N-[[4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine

C14H17N3S — CID 55239257

IUPACN-[[4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine
SMILESCCNCc1ccc(Sc2nccc(C)n2)cc1
InChIInChI=1S/C14H17N3S/c1-3-15-10-12-4-6-13(7-5-12)18-14-16-9-8-11(2)17-14/h4-9,15H,3,10H2,1-2H3
InChIKeyLUPMYQGWCBQJQR-UHFFFAOYSA-N
MW259.38 g/mol
LogP3.05
Rot. Bonds5

About N-[[4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine

N-[[4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine (PubChem CID 55239257) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is N-[[4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine
PubChem CID55239257
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC NameN-[[4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine
SMILESCCNCc1ccc(Sc2nccc(C)n2)cc1
InChIInChI=1S/C14H17N3S/c1-3-15-10-12-4-6-13(7-5-12)18-14-16-9-8-11(2)17-14/h4-9,15H,3,10H2,1-2H3
InChIKeyLUPMYQGWCBQJQR-UHFFFAOYSA-N
XLogP3.05
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine?
The IUPAC name of N-[[4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine (CID 55239257) is N-[[4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine is CCNCc1ccc(Sc2nccc(C)n2)cc1.
What is the InChIKey of N-[[4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine?
The InChIKey is LUPMYQGWCBQJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-3-15-10-12-4-6-13(7-5-12)18-14-16-9-8-11(2)17-14/h4-9,15H,3,10H2,1-2H3.
What are the key properties of N-[[4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine?
N-[[4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine has a molecular weight of 259.38 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine is sourced from PubChem (CID 55239257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).