1-[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)-4-methylphenyl]ethanamine

C12H14FN3S — CID 114000787

IUPAC1-[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)-4-methylphenyl]ethanamine
SMILESCc1cc(Sc2ncc[nH]2)c(C(C)N)cc1F
InChIInChI=1S/C12H14FN3S/c1-7-5-11(17-12-15-3-4-16-12)9(8(2)14)6-10(7)13/h3-6,8H,14H2,1-2H3,(H,15,16)
InChIKeyVLMYQTJKHQLIAM-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.03
Rot. Bonds3

About 1-[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)-4-methylphenyl]ethanamine

1-[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)-4-methylphenyl]ethanamine (PubChem CID 114000787) has the molecular formula C12H14FN3S and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)-4-methylphenyl]ethanamine.

Molecular Properties

Compound Name1-[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)-4-methylphenyl]ethanamine
PubChem CID114000787
Molecular FormulaC12H14FN3S
Molecular Weight251.33 g/mol
Exact Mass251.09
IUPAC Name1-[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)-4-methylphenyl]ethanamine
SMILESCc1cc(Sc2ncc[nH]2)c(C(C)N)cc1F
InChIInChI=1S/C12H14FN3S/c1-7-5-11(17-12-15-3-4-16-12)9(8(2)14)6-10(7)13/h3-6,8H,14H2,1-2H3,(H,15,16)
InChIKeyVLMYQTJKHQLIAM-UHFFFAOYSA-N
XLogP3.03
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[5-fluoro-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 113431756
1-[5-fluoro-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 113431741
(1S)-1-[5-fluoro-4-methyl-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
CID 106923201
1-[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)phenyl]ethanol
CID 107783375
1-[2-fluoro-6-(1H-imidazol-2-ylsulfanyl)phenyl]ethanol
CID 107783372
(1S)-1-[3-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]ethanamine
CID 107780579
2-(2-methylphenyl)sulfanyl-1H-imidazole
CID 67575257
3-(difluoromethyl)-4-(1H-imidazol-2-ylsulfanyl)aniline
CID 107779324
4-bromo-5-fluoro-2-(1H-imidazol-2-ylsulfanyl)aniline
CID 107779438
4-(difluoromethoxy)-5-fluoro-2-(1H-imidazol-2-ylsulfanyl)aniline
CID 107779448
2-amino-4-fluoro-5-(1H-imidazol-2-ylsulfanyl)benzamide
CID 107781286
2-(1H-imidazol-2-ylsulfanyl)-4-methylbenzonitrile
CID 107780074

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)-4-methylphenyl]ethanamine?
The IUPAC name of 1-[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)-4-methylphenyl]ethanamine (CID 114000787) is 1-[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)-4-methylphenyl]ethanamine.
What is the SMILES notation for 1-[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)-4-methylphenyl]ethanamine?
The canonical SMILES for 1-[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)-4-methylphenyl]ethanamine is Cc1cc(Sc2ncc[nH]2)c(C(C)N)cc1F.
What is the InChIKey of 1-[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)-4-methylphenyl]ethanamine?
The InChIKey is VLMYQTJKHQLIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3S/c1-7-5-11(17-12-15-3-4-16-12)9(8(2)14)6-10(7)13/h3-6,8H,14H2,1-2H3,(H,15,16).
What are the key properties of 1-[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)-4-methylphenyl]ethanamine?
1-[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)-4-methylphenyl]ethanamine has a molecular weight of 251.33 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)-4-methylphenyl]ethanamine is sourced from PubChem (CID 114000787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).