(1S)-1-[3-(2-methylsulfanylphenyl)imidazol-4-yl]ethanamine

C12H15N3S — CID 107649069

IUPAC(1S)-1-[3-(2-methylsulfanylphenyl)imidazol-4-yl]ethanamine
SMILESCSc1ccccc1-n1cncc1[C@H](C)N
InChIInChI=1S/C12H15N3S/c1-9(13)11-7-14-8-15(11)10-5-3-4-6-12(10)16-2/h3-9H,13H2,1-2H3/t9-/m0/s1
InChIKeyMGBIXWHPQYOWKH-VIFPVBQESA-N
MW233.34 g/mol
LogP2.61
Rot. Bonds3

About (1S)-1-[3-(2-methylsulfanylphenyl)imidazol-4-yl]ethanamine

(1S)-1-[3-(2-methylsulfanylphenyl)imidazol-4-yl]ethanamine (PubChem CID 107649069) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is (1S)-1-[3-(2-methylsulfanylphenyl)imidazol-4-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-(2-methylsulfanylphenyl)imidazol-4-yl]ethanamine
PubChem CID107649069
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name(1S)-1-[3-(2-methylsulfanylphenyl)imidazol-4-yl]ethanamine
SMILESCSc1ccccc1-n1cncc1[C@H](C)N
InChIInChI=1S/C12H15N3S/c1-9(13)11-7-14-8-15(11)10-5-3-4-6-12(10)16-2/h3-9H,13H2,1-2H3/t9-/m0/s1
InChIKeyMGBIXWHPQYOWKH-VIFPVBQESA-N
XLogP2.61
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(2-methylsulfanylphenyl)imidazol-4-yl]ethanamine?
The IUPAC name of (1S)-1-[3-(2-methylsulfanylphenyl)imidazol-4-yl]ethanamine (CID 107649069) is (1S)-1-[3-(2-methylsulfanylphenyl)imidazol-4-yl]ethanamine.
What is the SMILES notation for (1S)-1-[3-(2-methylsulfanylphenyl)imidazol-4-yl]ethanamine?
The canonical SMILES for (1S)-1-[3-(2-methylsulfanylphenyl)imidazol-4-yl]ethanamine is CSc1ccccc1-n1cncc1[C@H](C)N.
What is the InChIKey of (1S)-1-[3-(2-methylsulfanylphenyl)imidazol-4-yl]ethanamine?
The InChIKey is MGBIXWHPQYOWKH-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15N3S/c1-9(13)11-7-14-8-15(11)10-5-3-4-6-12(10)16-2/h3-9H,13H2,1-2H3/t9-/m0/s1.
What are the key properties of (1S)-1-[3-(2-methylsulfanylphenyl)imidazol-4-yl]ethanamine?
(1S)-1-[3-(2-methylsulfanylphenyl)imidazol-4-yl]ethanamine has a molecular weight of 233.34 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(2-methylsulfanylphenyl)imidazol-4-yl]ethanamine is sourced from PubChem (CID 107649069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).