1-[3-chloro-2-(1H-imidazol-2-ylsulfanyl)phenyl]butan-2-amine

C13H16ClN3S — CID 114070513

IUPAC1-[3-chloro-2-(1H-imidazol-2-ylsulfanyl)phenyl]butan-2-amine
SMILESCCC(N)Cc1cccc(Cl)c1Sc1ncc[nH]1
InChIInChI=1S/C13H16ClN3S/c1-2-10(15)8-9-4-3-5-11(14)12(9)18-13-16-6-7-17-13/h3-7,10H,2,8,15H2,1H3,(H,16,17)
InChIKeyJSHRTPRERCAGFE-UHFFFAOYSA-N
MW281.81 g/mol
LogP3.49
Rot. Bonds5

About 1-[3-chloro-2-(1H-imidazol-2-ylsulfanyl)phenyl]butan-2-amine

1-[3-chloro-2-(1H-imidazol-2-ylsulfanyl)phenyl]butan-2-amine (PubChem CID 114070513) has the molecular formula C13H16ClN3S and a molecular weight of 281.81 g/mol. Its IUPAC name is 1-[3-chloro-2-(1H-imidazol-2-ylsulfanyl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-chloro-2-(1H-imidazol-2-ylsulfanyl)phenyl]butan-2-amine
PubChem CID114070513
Molecular FormulaC13H16ClN3S
Molecular Weight281.81 g/mol
Exact Mass281.08
IUPAC Name1-[3-chloro-2-(1H-imidazol-2-ylsulfanyl)phenyl]butan-2-amine
SMILESCCC(N)Cc1cccc(Cl)c1Sc1ncc[nH]1
InChIInChI=1S/C13H16ClN3S/c1-2-10(15)8-9-4-3-5-11(14)12(9)18-13-16-6-7-17-13/h3-7,10H,2,8,15H2,1H3,(H,16,17)
InChIKeyJSHRTPRERCAGFE-UHFFFAOYSA-N
XLogP3.49
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]butan-2-amine
CID 114001168
3-chloro-2-(1H-imidazol-2-ylsulfanyl)aniline
CID 107779412
1-[2-(2-chlorophenyl)sulfanyl-3-pyridinyl]butan-2-amine
CID 103694453
1-[6-(1H-imidazol-2-ylsulfanyl)-5-methyl-3-pyridinyl]butan-2-amine
CID 107783616
1-[3-chloro-2-(2,2-difluoroethoxy)phenyl]butan-2-amine
CID 112615794
1-[4-(1H-imidazol-2-ylsulfanyl)phenyl]propan-2-amine
CID 107783602
1-(2-chloro-6-pyridin-2-ylsulfanylphenyl)butan-2-amine
CID 55239874
N-[[2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]ethanamine
CID 107783150
1-[3-chloro-2-[(3-methyl-2-pyridinyl)methoxy]phenyl]butan-2-amine
CID 115982371
2-[2-(2-aminobutyl)-6-chlorophenoxy]acetonitrile
CID 112615753
1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]-N-methylpropan-1-amine
CID 107780626
1-[3-chloro-2-(3-methoxy-3-methylbutoxy)phenyl]butan-2-amine
CID 103036299

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-(1H-imidazol-2-ylsulfanyl)phenyl]butan-2-amine?
The IUPAC name of 1-[3-chloro-2-(1H-imidazol-2-ylsulfanyl)phenyl]butan-2-amine (CID 114070513) is 1-[3-chloro-2-(1H-imidazol-2-ylsulfanyl)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-chloro-2-(1H-imidazol-2-ylsulfanyl)phenyl]butan-2-amine?
The canonical SMILES for 1-[3-chloro-2-(1H-imidazol-2-ylsulfanyl)phenyl]butan-2-amine is CCC(N)Cc1cccc(Cl)c1Sc1ncc[nH]1.
What is the InChIKey of 1-[3-chloro-2-(1H-imidazol-2-ylsulfanyl)phenyl]butan-2-amine?
The InChIKey is JSHRTPRERCAGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S/c1-2-10(15)8-9-4-3-5-11(14)12(9)18-13-16-6-7-17-13/h3-7,10H,2,8,15H2,1H3,(H,16,17).
What are the key properties of 1-[3-chloro-2-(1H-imidazol-2-ylsulfanyl)phenyl]butan-2-amine?
1-[3-chloro-2-(1H-imidazol-2-ylsulfanyl)phenyl]butan-2-amine has a molecular weight of 281.81 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-(1H-imidazol-2-ylsulfanyl)phenyl]butan-2-amine is sourced from PubChem (CID 114070513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).