2-[1-(1-phenylethyl)imidazol-2-yl]sulfanylethanamine

C13H17N3S — CID 19861385

IUPAC2-[1-(1-phenylethyl)imidazol-2-yl]sulfanylethanamine
SMILESCC(c1ccccc1)n1ccnc1SCCN
InChIInChI=1S/C13H17N3S/c1-11(12-5-3-2-4-6-12)16-9-8-15-13(16)17-10-7-14/h2-6,8-9,11H,7,10,14H2,1H3
InChIKeyPDLPKOMVJCRHHP-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.54
Rot. Bonds5

About 2-[1-(1-phenylethyl)imidazol-2-yl]sulfanylethanamine

2-[1-(1-phenylethyl)imidazol-2-yl]sulfanylethanamine (PubChem CID 19861385) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 2-[1-(1-phenylethyl)imidazol-2-yl]sulfanylethanamine.

Molecular Properties

Compound Name2-[1-(1-phenylethyl)imidazol-2-yl]sulfanylethanamine
PubChem CID19861385
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name2-[1-(1-phenylethyl)imidazol-2-yl]sulfanylethanamine
SMILESCC(c1ccccc1)n1ccnc1SCCN
InChIInChI=1S/C13H17N3S/c1-11(12-5-3-2-4-6-12)16-9-8-15-13(16)17-10-7-14/h2-6,8-9,11H,7,10,14H2,1H3
InChIKeyPDLPKOMVJCRHHP-UHFFFAOYSA-N
XLogP2.54
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-phenylethyl)imidazol-2-yl]sulfanylethanamine?
The IUPAC name of 2-[1-(1-phenylethyl)imidazol-2-yl]sulfanylethanamine (CID 19861385) is 2-[1-(1-phenylethyl)imidazol-2-yl]sulfanylethanamine.
What is the SMILES notation for 2-[1-(1-phenylethyl)imidazol-2-yl]sulfanylethanamine?
The canonical SMILES for 2-[1-(1-phenylethyl)imidazol-2-yl]sulfanylethanamine is CC(c1ccccc1)n1ccnc1SCCN.
What is the InChIKey of 2-[1-(1-phenylethyl)imidazol-2-yl]sulfanylethanamine?
The InChIKey is PDLPKOMVJCRHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-11(12-5-3-2-4-6-12)16-9-8-15-13(16)17-10-7-14/h2-6,8-9,11H,7,10,14H2,1H3.
What are the key properties of 2-[1-(1-phenylethyl)imidazol-2-yl]sulfanylethanamine?
2-[1-(1-phenylethyl)imidazol-2-yl]sulfanylethanamine has a molecular weight of 247.37 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-phenylethyl)imidazol-2-yl]sulfanylethanamine is sourced from PubChem (CID 19861385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).