(2S)-1-(1-hexylimidazol-2-yl)sulfanylpropan-2-amine

C12H23N3S — CID 141139303

IUPAC(2S)-1-(1-hexylimidazol-2-yl)sulfanylpropan-2-amine
SMILESCCCCCCn1ccnc1SC[C@H](C)N
InChIInChI=1S/C12H23N3S/c1-3-4-5-6-8-15-9-7-14-12(15)16-10-11(2)13/h7,9,11H,3-6,8,10,13H2,1-2H3/t11-/m0/s1
InChIKeyGHDMEWJRSWESRG-NSHDSACASA-N
MW241.40 g/mol
LogP2.90
Rot. Bonds8

About (2S)-1-(1-hexylimidazol-2-yl)sulfanylpropan-2-amine

(2S)-1-(1-hexylimidazol-2-yl)sulfanylpropan-2-amine (PubChem CID 141139303) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is (2S)-1-(1-hexylimidazol-2-yl)sulfanylpropan-2-amine.

Molecular Properties

Compound Name(2S)-1-(1-hexylimidazol-2-yl)sulfanylpropan-2-amine
PubChem CID141139303
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name(2S)-1-(1-hexylimidazol-2-yl)sulfanylpropan-2-amine
SMILESCCCCCCn1ccnc1SC[C@H](C)N
InChIInChI=1S/C12H23N3S/c1-3-4-5-6-8-15-9-7-14-12(15)16-10-11(2)13/h7,9,11H,3-6,8,10,13H2,1-2H3/t11-/m0/s1
InChIKeyGHDMEWJRSWESRG-NSHDSACASA-N
XLogP2.90
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 6460530
N-cyclohexyl-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 2997769
1-(8-Methanesulfinyl-octyl)-1H-imidazole
CID 12870534
1-(8-Methylsulfanyloctyl)imidazole
CID 12870533
2-[(1-methyl-1H-imidazol-2-yl)thio]ethanamine
CID 4962504
1-(((1-methyl-1H-imidazol-2-yl)methyl)sulfanyl)butan-2-amine
CID 66228720
(3R,4S)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-ium
CID 164673828
1-methyl-2-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]imidazole
CID 23658977
(1-Hexyl-3-methylimidazol-3-ium-2-yl) thiocyanate
CID 90863990
N-[2-(1H-Imidazol-1-yl)ethyl]thian-4-amine
CID 60664390
(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine
CID 169128313
3-Fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine
CID 169774297

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-hexylimidazol-2-yl)sulfanylpropan-2-amine?
The IUPAC name of (2S)-1-(1-hexylimidazol-2-yl)sulfanylpropan-2-amine (CID 141139303) is (2S)-1-(1-hexylimidazol-2-yl)sulfanylpropan-2-amine.
What is the SMILES notation for (2S)-1-(1-hexylimidazol-2-yl)sulfanylpropan-2-amine?
The canonical SMILES for (2S)-1-(1-hexylimidazol-2-yl)sulfanylpropan-2-amine is CCCCCCn1ccnc1SC[C@H](C)N.
What is the InChIKey of (2S)-1-(1-hexylimidazol-2-yl)sulfanylpropan-2-amine?
The InChIKey is GHDMEWJRSWESRG-NSHDSACASA-N. The full InChI is InChI=1S/C12H23N3S/c1-3-4-5-6-8-15-9-7-14-12(15)16-10-11(2)13/h7,9,11H,3-6,8,10,13H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-1-(1-hexylimidazol-2-yl)sulfanylpropan-2-amine?
(2S)-1-(1-hexylimidazol-2-yl)sulfanylpropan-2-amine has a molecular weight of 241.40 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-hexylimidazol-2-yl)sulfanylpropan-2-amine is sourced from PubChem (CID 141139303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).