1-(2-methyl-3-methylsulfanylpropyl)-5-[(2S)-pyrrolidin-2-yl]imidazole

C12H21N3S — CID 104943113

IUPAC1-(2-methyl-3-methylsulfanylpropyl)-5-[(2S)-pyrrolidin-2-yl]imidazole
SMILESCSCC(C)Cn1cncc1[C@@H]1CCCN1
InChIInChI=1S/C12H21N3S/c1-10(8-16-2)7-15-9-13-6-12(15)11-4-3-5-14-11/h6,9-11,14H,3-5,7-8H2,1-2H3/t10?,11-/m0/s1
InChIKeyINGCZIUOAOOCIZ-DTIOYNMSSA-N
MW239.39 g/mol
LogP2.31
Rot. Bonds5

About 1-(2-methyl-3-methylsulfanylpropyl)-5-[(2S)-pyrrolidin-2-yl]imidazole

1-(2-methyl-3-methylsulfanylpropyl)-5-[(2S)-pyrrolidin-2-yl]imidazole (PubChem CID 104943113) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 1-(2-methyl-3-methylsulfanylpropyl)-5-[(2S)-pyrrolidin-2-yl]imidazole.

Molecular Properties

Compound Name1-(2-methyl-3-methylsulfanylpropyl)-5-[(2S)-pyrrolidin-2-yl]imidazole
PubChem CID104943113
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name1-(2-methyl-3-methylsulfanylpropyl)-5-[(2S)-pyrrolidin-2-yl]imidazole
SMILESCSCC(C)Cn1cncc1[C@@H]1CCCN1
InChIInChI=1S/C12H21N3S/c1-10(8-16-2)7-15-9-13-6-12(15)11-4-3-5-14-11/h6,9-11,14H,3-5,7-8H2,1-2H3/t10?,11-/m0/s1
InChIKeyINGCZIUOAOOCIZ-DTIOYNMSSA-N
XLogP2.31
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methyl-3-methylsulfanylpropyl)-5-pyrrolidin-2-ylimidazole
CID 114706051
2-[3-(2-methylbutyl)imidazol-4-yl]piperidine
CID 114705654
1-(2,3-dimethylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole
CID 104943295
1-(3-methyl-2-propan-2-ylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole
CID 102909128
1-(2-ethylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole
CID 104943987
1-(2-ethoxypropyl)-5-pyrrolidin-2-ylimidazole
CID 114707453
1-ethyl-5-pyrrolidin-2-ylimidazole
CID 66134082
1-(2-phenylpropyl)-5-[(2S)-pyrrolidin-2-yl]imidazole
CID 104943849
1-(4-methylpentyl)-5-[(2S)-pyrrolidin-2-yl]imidazole
CID 104943065
1-(2-ethyl-2-methylsulfanylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole
CID 114117598
5-pyrrolidin-2-yl-1-(2,2,3,3-tetrafluoropropyl)imidazole
CID 106291736
1-(1-methoxypropan-2-yl)-5-[(2S)-pyrrolidin-2-yl]imidazole
CID 104941707

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3-methylsulfanylpropyl)-5-[(2S)-pyrrolidin-2-yl]imidazole?
The IUPAC name of 1-(2-methyl-3-methylsulfanylpropyl)-5-[(2S)-pyrrolidin-2-yl]imidazole (CID 104943113) is 1-(2-methyl-3-methylsulfanylpropyl)-5-[(2S)-pyrrolidin-2-yl]imidazole.
What is the SMILES notation for 1-(2-methyl-3-methylsulfanylpropyl)-5-[(2S)-pyrrolidin-2-yl]imidazole?
The canonical SMILES for 1-(2-methyl-3-methylsulfanylpropyl)-5-[(2S)-pyrrolidin-2-yl]imidazole is CSCC(C)Cn1cncc1[C@@H]1CCCN1.
What is the InChIKey of 1-(2-methyl-3-methylsulfanylpropyl)-5-[(2S)-pyrrolidin-2-yl]imidazole?
The InChIKey is INGCZIUOAOOCIZ-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H21N3S/c1-10(8-16-2)7-15-9-13-6-12(15)11-4-3-5-14-11/h6,9-11,14H,3-5,7-8H2,1-2H3/t10?,11-/m0/s1.
What are the key properties of 1-(2-methyl-3-methylsulfanylpropyl)-5-[(2S)-pyrrolidin-2-yl]imidazole?
1-(2-methyl-3-methylsulfanylpropyl)-5-[(2S)-pyrrolidin-2-yl]imidazole has a molecular weight of 239.39 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3-methylsulfanylpropyl)-5-[(2S)-pyrrolidin-2-yl]imidazole is sourced from PubChem (CID 104943113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).