(2S)-1-(1-ethylimidazol-2-yl)sulfanylbutan-2-amine

C9H17N3S — CID 141139307

IUPAC(2S)-1-(1-ethylimidazol-2-yl)sulfanylbutan-2-amine
SMILESCC[C@H](N)CSc1nccn1CC
InChIInChI=1S/C9H17N3S/c1-3-8(10)7-13-9-11-5-6-12(9)4-2/h5-6,8H,3-4,7,10H2,1-2H3/t8-/m0/s1
InChIKeyUDAUSJQKGPGCPE-QMMMGPOBSA-N
MW199.32 g/mol
LogP1.73
Rot. Bonds5

About (2S)-1-(1-ethylimidazol-2-yl)sulfanylbutan-2-amine

(2S)-1-(1-ethylimidazol-2-yl)sulfanylbutan-2-amine (PubChem CID 141139307) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is (2S)-1-(1-ethylimidazol-2-yl)sulfanylbutan-2-amine.

Molecular Properties

Compound Name(2S)-1-(1-ethylimidazol-2-yl)sulfanylbutan-2-amine
PubChem CID141139307
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Name(2S)-1-(1-ethylimidazol-2-yl)sulfanylbutan-2-amine
SMILESCC[C@H](N)CSc1nccn1CC
InChIInChI=1S/C9H17N3S/c1-3-8(10)7-13-9-11-5-6-12(9)4-2/h5-6,8H,3-4,7,10H2,1-2H3/t8-/m0/s1
InChIKeyUDAUSJQKGPGCPE-QMMMGPOBSA-N
XLogP1.73
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 4178854
3-[(1-methyl-1H-imidazol-2-yl)sulfanyl]propanenitrile
CID 658702
Butyl imidazole-1-carbodithioate
CID 76324392
Imidazole, 1-methyl-2-(prop-2-ynyl)thio-, hydrobromide
CID 3050297
Butyl 2-methylimidazole-1-carbodithioate
CID 76324394
Isocimetidine
CID 128486
2-[(1-methyl-1H-imidazol-2-yl)thio]ethanamine
CID 4962504
1-Ethyl-2-(methylthio)-1H-imidazole
CID 12503267
1-((Decylthio)methyl)-3-methyl-1H-imidazolium chloride
CID 54293
1-(((1-methyl-1H-imidazol-2-yl)methyl)sulfanyl)butan-2-amine
CID 66228720
1-Methyl-2-(2-propen-1-ylthio)-1H-imidazole
CID 10964730
1-methyl-2-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]imidazole
CID 23658977

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-ethylimidazol-2-yl)sulfanylbutan-2-amine?
The IUPAC name of (2S)-1-(1-ethylimidazol-2-yl)sulfanylbutan-2-amine (CID 141139307) is (2S)-1-(1-ethylimidazol-2-yl)sulfanylbutan-2-amine.
What is the SMILES notation for (2S)-1-(1-ethylimidazol-2-yl)sulfanylbutan-2-amine?
The canonical SMILES for (2S)-1-(1-ethylimidazol-2-yl)sulfanylbutan-2-amine is CC[C@H](N)CSc1nccn1CC.
What is the InChIKey of (2S)-1-(1-ethylimidazol-2-yl)sulfanylbutan-2-amine?
The InChIKey is UDAUSJQKGPGCPE-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17N3S/c1-3-8(10)7-13-9-11-5-6-12(9)4-2/h5-6,8H,3-4,7,10H2,1-2H3/t8-/m0/s1.
What are the key properties of (2S)-1-(1-ethylimidazol-2-yl)sulfanylbutan-2-amine?
(2S)-1-(1-ethylimidazol-2-yl)sulfanylbutan-2-amine has a molecular weight of 199.32 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-ethylimidazol-2-yl)sulfanylbutan-2-amine is sourced from PubChem (CID 141139307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).