2-(1H-imidazol-2-ylsulfanyl)-2-phenylethanamine

C11H13N3S — CID 107779655

IUPAC2-(1H-imidazol-2-ylsulfanyl)-2-phenylethanamine
SMILESNCC(Sc1ncc[nH]1)c1ccccc1
InChIInChI=1S/C11H13N3S/c12-8-10(9-4-2-1-3-5-9)15-11-13-6-7-14-11/h1-7,10H,8,12H2,(H,13,14)
InChIKeyBDRUJTAGLUDXIR-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.20
Rot. Bonds4

About 2-(1H-imidazol-2-ylsulfanyl)-2-phenylethanamine

2-(1H-imidazol-2-ylsulfanyl)-2-phenylethanamine (PubChem CID 107779655) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 2-(1H-imidazol-2-ylsulfanyl)-2-phenylethanamine.

Molecular Properties

Compound Name2-(1H-imidazol-2-ylsulfanyl)-2-phenylethanamine
PubChem CID107779655
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name2-(1H-imidazol-2-ylsulfanyl)-2-phenylethanamine
SMILESNCC(Sc1ncc[nH]1)c1ccccc1
InChIInChI=1S/C11H13N3S/c12-8-10(9-4-2-1-3-5-9)15-11-13-6-7-14-11/h1-7,10H,8,12H2,(H,13,14)
InChIKeyBDRUJTAGLUDXIR-UHFFFAOYSA-N
XLogP2.20
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-2-ylsulfanyl)-2-phenylethanamine?
The IUPAC name of 2-(1H-imidazol-2-ylsulfanyl)-2-phenylethanamine (CID 107779655) is 2-(1H-imidazol-2-ylsulfanyl)-2-phenylethanamine.
What is the SMILES notation for 2-(1H-imidazol-2-ylsulfanyl)-2-phenylethanamine?
The canonical SMILES for 2-(1H-imidazol-2-ylsulfanyl)-2-phenylethanamine is NCC(Sc1ncc[nH]1)c1ccccc1.
What is the InChIKey of 2-(1H-imidazol-2-ylsulfanyl)-2-phenylethanamine?
The InChIKey is BDRUJTAGLUDXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c12-8-10(9-4-2-1-3-5-9)15-11-13-6-7-14-11/h1-7,10H,8,12H2,(H,13,14).
What are the key properties of 2-(1H-imidazol-2-ylsulfanyl)-2-phenylethanamine?
2-(1H-imidazol-2-ylsulfanyl)-2-phenylethanamine has a molecular weight of 219.31 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-2-ylsulfanyl)-2-phenylethanamine is sourced from PubChem (CID 107779655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).