1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]-N-methylethanamine

C12H15N3S — CID 107780639

IUPAC1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccccc1Sc1ncc[nH]1
InChIInChI=1S/C12H15N3S/c1-9(13-2)10-5-3-4-6-11(10)16-12-14-7-8-15-12/h3-9,13H,1-2H3,(H,14,15)
InChIKeyKQOBCMJWYMFWQJ-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.84
Rot. Bonds4

About 1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]-N-methylethanamine

1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]-N-methylethanamine (PubChem CID 107780639) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]-N-methylethanamine
PubChem CID107780639
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccccc1Sc1ncc[nH]1
InChIInChI=1S/C12H15N3S/c1-9(13-2)10-5-3-4-6-11(10)16-12-14-7-8-15-12/h3-9,13H,1-2H3,(H,14,15)
InChIKeyKQOBCMJWYMFWQJ-UHFFFAOYSA-N
XLogP2.84
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]-N-methylpropan-1-amine
CID 107780626
N-ethyl-1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]propan-1-amine
CID 107780572
2-(2-methylphenyl)sulfanyl-1H-imidazole
CID 67575257
N-[[2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]ethanamine
CID 107783150
1-[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)phenyl]ethanol
CID 107783375
1-[2-fluoro-6-(1H-imidazol-2-ylsulfanyl)phenyl]ethanol
CID 107783372
1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]butan-2-amine
CID 114001168
1-(1H-imidazol-2-ylsulfanyl)anthracene-9,10-dione
CID 67588051
N-methyl-1-[2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanamine
CID 61385294
N-ethyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine
CID 43286196
3-(difluoromethyl)-4-(1H-imidazol-2-ylsulfanyl)aniline
CID 107779324
2-[2-[(1R)-1-aminoethyl]phenyl]sulfanyl-1H-pyrimidin-6-one
CID 28982147

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]-N-methylethanamine?
The IUPAC name of 1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]-N-methylethanamine (CID 107780639) is 1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]-N-methylethanamine is CNC(C)c1ccccc1Sc1ncc[nH]1.
What is the InChIKey of 1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]-N-methylethanamine?
The InChIKey is KQOBCMJWYMFWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-9(13-2)10-5-3-4-6-11(10)16-12-14-7-8-15-12/h3-9,13H,1-2H3,(H,14,15).
What are the key properties of 1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]-N-methylethanamine?
1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]-N-methylethanamine has a molecular weight of 233.34 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]-N-methylethanamine is sourced from PubChem (CID 107780639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).