(1S)-1-[3-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]ethanamine

C11H12BrN3S — CID 107780579

IUPAC(1S)-1-[3-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]ethanamine
SMILESC[C@H](N)c1ccc(Sc2ncc[nH]2)c(Br)c1
InChIInChI=1S/C11H12BrN3S/c1-7(13)8-2-3-10(9(12)6-8)16-11-14-4-5-15-11/h2-7H,13H2,1H3,(H,14,15)/t7-/m0/s1
InChIKeyZRDODNKFTICZPW-ZETCQYMHSA-N
MW298.21 g/mol
LogP3.34
Rot. Bonds3

About (1S)-1-[3-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]ethanamine

(1S)-1-[3-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]ethanamine (PubChem CID 107780579) has the molecular formula C11H12BrN3S and a molecular weight of 298.21 g/mol. Its IUPAC name is (1S)-1-[3-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]ethanamine
PubChem CID107780579
Molecular FormulaC11H12BrN3S
Molecular Weight298.21 g/mol
Exact Mass296.99
IUPAC Name(1S)-1-[3-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]ethanamine
SMILESC[C@H](N)c1ccc(Sc2ncc[nH]2)c(Br)c1
InChIInChI=1S/C11H12BrN3S/c1-7(13)8-2-3-10(9(12)6-8)16-11-14-4-5-15-11/h2-7H,13H2,1H3,(H,14,15)/t7-/m0/s1
InChIKeyZRDODNKFTICZPW-ZETCQYMHSA-N
XLogP3.34
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(3-bromo-4-pyrazin-2-ylsulfanylphenyl)ethanamine
CID 63380539
(1S)-1-[4-(1H-benzimidazol-2-ylsulfanyl)-3-bromophenyl]ethanamine
CID 63370348
3-bromo-4-(1H-imidazol-2-ylsulfanyl)benzonitrile
CID 107780047
1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine
CID 62912787
(1S)-1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine
CID 63370290
1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 104603360
(1S)-1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 113431748
(1S)-1-(3-bromo-4-butan-2-ylsulfanylphenyl)ethanamine
CID 63370316
(1S)-1-(3-bromo-4-quinazolin-4-ylsulfanylphenyl)ethanamine
CID 63370242
1-[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)-4-methylphenyl]ethanamine
CID 114000787
(1S)-1-[3-bromo-4-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanamine
CID 55183177
4-bromo-5-fluoro-2-(1H-imidazol-2-ylsulfanyl)aniline
CID 107779438

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]ethanamine?
The IUPAC name of (1S)-1-[3-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]ethanamine (CID 107780579) is (1S)-1-[3-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[3-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[3-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]ethanamine is C[C@H](N)c1ccc(Sc2ncc[nH]2)c(Br)c1.
What is the InChIKey of (1S)-1-[3-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]ethanamine?
The InChIKey is ZRDODNKFTICZPW-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12BrN3S/c1-7(13)8-2-3-10(9(12)6-8)16-11-14-4-5-15-11/h2-7H,13H2,1H3,(H,14,15)/t7-/m0/s1.
What are the key properties of (1S)-1-[3-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]ethanamine?
(1S)-1-[3-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]ethanamine has a molecular weight of 298.21 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 107780579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).