2-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylethanamine

C13H15N3S — CID 55241697

IUPAC2-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylethanamine
SMILESCc1ccnc(SCC(N)c2ccccc2)n1
InChIInChI=1S/C13H15N3S/c1-10-7-8-15-13(16-10)17-9-12(14)11-5-3-2-4-6-11/h2-8,12H,9,14H2,1H3
InChIKeyAHFDJNNKKADICE-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.58
Rot. Bonds4

About 2-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylethanamine

2-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylethanamine (PubChem CID 55241697) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 2-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylethanamine.

Molecular Properties

Compound Name2-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylethanamine
PubChem CID55241697
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name2-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylethanamine
SMILESCc1ccnc(SCC(N)c2ccccc2)n1
InChIInChI=1S/C13H15N3S/c1-10-7-8-15-13(16-10)17-9-12(14)11-5-3-2-4-6-11/h2-8,12H,9,14H2,1H3
InChIKeyAHFDJNNKKADICE-UHFFFAOYSA-N
XLogP2.58
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylethanamine?
The IUPAC name of 2-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylethanamine (CID 55241697) is 2-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylethanamine.
What is the SMILES notation for 2-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylethanamine?
The canonical SMILES for 2-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylethanamine is Cc1ccnc(SCC(N)c2ccccc2)n1.
What is the InChIKey of 2-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylethanamine?
The InChIKey is AHFDJNNKKADICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c1-10-7-8-15-13(16-10)17-9-12(14)11-5-3-2-4-6-11/h2-8,12H,9,14H2,1H3.
What are the key properties of 2-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylethanamine?
2-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylethanamine has a molecular weight of 245.35 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylethanamine is sourced from PubChem (CID 55241697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).