1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]butan-2-amine

C13H17N3S — CID 114001168

IUPAC1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccccc1Sc1ncc[nH]1
InChIInChI=1S/C13H17N3S/c1-2-11(14)9-10-5-3-4-6-12(10)17-13-15-7-8-16-13/h3-8,11H,2,9,14H2,1H3,(H,15,16)
InChIKeyDHEFYMMWTUNXBQ-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.84
Rot. Bonds5

About 1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]butan-2-amine

1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]butan-2-amine (PubChem CID 114001168) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]butan-2-amine
PubChem CID114001168
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccccc1Sc1ncc[nH]1
InChIInChI=1S/C13H17N3S/c1-2-11(14)9-10-5-3-4-6-12(10)17-13-15-7-8-16-13/h3-8,11H,2,9,14H2,1H3,(H,15,16)
InChIKeyDHEFYMMWTUNXBQ-UHFFFAOYSA-N
XLogP2.84
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-chloro-2-(1H-imidazol-2-ylsulfanyl)phenyl]butan-2-amine
CID 114070513
N-[[2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]ethanamine
CID 107783150
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
1-[6-(1H-imidazol-2-ylsulfanyl)-5-methyl-3-pyridinyl]butan-2-amine
CID 107783616
1-[2-(2-methoxyphenyl)sulfanylphenyl]butan-2-amine
CID 63818198
1-[2-(2-chlorophenyl)sulfanyl-3-pyridinyl]butan-2-amine
CID 103694453
1-[2-(2,5-dichlorophenyl)sulfanylphenyl]butan-2-amine
CID 63817901
1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]butan-2-amine
CID 63819127
1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]-N-methylethanamine
CID 107780639
1-[4-(1H-imidazol-2-ylsulfanyl)phenyl]propan-2-amine
CID 107783602

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]butan-2-amine?
The IUPAC name of 1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]butan-2-amine (CID 114001168) is 1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]butan-2-amine.
What is the SMILES notation for 1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]butan-2-amine?
The canonical SMILES for 1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]butan-2-amine is CCC(N)Cc1ccccc1Sc1ncc[nH]1.
What is the InChIKey of 1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]butan-2-amine?
The InChIKey is DHEFYMMWTUNXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-2-11(14)9-10-5-3-4-6-12(10)17-13-15-7-8-16-13/h3-8,11H,2,9,14H2,1H3,(H,15,16).
What are the key properties of 1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]butan-2-amine?
1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]butan-2-amine has a molecular weight of 247.37 g/mol, XLogP of 2.84, 5 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]butan-2-amine is sourced from PubChem (CID 114001168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).