2-(2-methylphenyl)sulfanyl-1-(1-methylpyrazol-3-yl)ethanamine

C13H17N3S — CID 103131003

IUPAC2-(2-methylphenyl)sulfanyl-1-(1-methylpyrazol-3-yl)ethanamine
SMILESCc1ccccc1SCC(N)c1ccn(C)n1
InChIInChI=1S/C13H17N3S/c1-10-5-3-4-6-13(10)17-9-11(14)12-7-8-16(2)15-12/h3-8,11H,9,14H2,1-2H3
InChIKeyRMMCEDUXSCMQPS-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.52
Rot. Bonds4

About 2-(2-methylphenyl)sulfanyl-1-(1-methylpyrazol-3-yl)ethanamine

2-(2-methylphenyl)sulfanyl-1-(1-methylpyrazol-3-yl)ethanamine (PubChem CID 103131003) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 2-(2-methylphenyl)sulfanyl-1-(1-methylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound Name2-(2-methylphenyl)sulfanyl-1-(1-methylpyrazol-3-yl)ethanamine
PubChem CID103131003
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name2-(2-methylphenyl)sulfanyl-1-(1-methylpyrazol-3-yl)ethanamine
SMILESCc1ccccc1SCC(N)c1ccn(C)n1
InChIInChI=1S/C13H17N3S/c1-10-5-3-4-6-13(10)17-9-11(14)12-7-8-16(2)15-12/h3-8,11H,9,14H2,1-2H3
InChIKeyRMMCEDUXSCMQPS-UHFFFAOYSA-N
XLogP2.52
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)sulfanyl-1-(1-methylpyrazol-3-yl)ethanamine?
The IUPAC name of 2-(2-methylphenyl)sulfanyl-1-(1-methylpyrazol-3-yl)ethanamine (CID 103131003) is 2-(2-methylphenyl)sulfanyl-1-(1-methylpyrazol-3-yl)ethanamine.
What is the SMILES notation for 2-(2-methylphenyl)sulfanyl-1-(1-methylpyrazol-3-yl)ethanamine?
The canonical SMILES for 2-(2-methylphenyl)sulfanyl-1-(1-methylpyrazol-3-yl)ethanamine is Cc1ccccc1SCC(N)c1ccn(C)n1.
What is the InChIKey of 2-(2-methylphenyl)sulfanyl-1-(1-methylpyrazol-3-yl)ethanamine?
The InChIKey is RMMCEDUXSCMQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-10-5-3-4-6-13(10)17-9-11(14)12-7-8-16(2)15-12/h3-8,11H,9,14H2,1-2H3.
What are the key properties of 2-(2-methylphenyl)sulfanyl-1-(1-methylpyrazol-3-yl)ethanamine?
2-(2-methylphenyl)sulfanyl-1-(1-methylpyrazol-3-yl)ethanamine has a molecular weight of 247.37 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)sulfanyl-1-(1-methylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 103131003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).