1-(3-methylsulfanylphenyl)-5-pyrrolidin-2-ylimidazole

C14H17N3S — CID 114702733

IUPAC1-(3-methylsulfanylphenyl)-5-pyrrolidin-2-ylimidazole
SMILESCSc1cccc(-n2cncc2C2CCCN2)c1
InChIInChI=1S/C14H17N3S/c1-18-12-5-2-4-11(8-12)17-10-15-9-14(17)13-6-3-7-16-13/h2,4-5,8-10,13,16H,3,6-7H2,1H3
InChIKeyDXNJYHBVXFMWNC-UHFFFAOYSA-N
MW259.38 g/mol
LogP3.02
Rot. Bonds3

About 1-(3-methylsulfanylphenyl)-5-pyrrolidin-2-ylimidazole

1-(3-methylsulfanylphenyl)-5-pyrrolidin-2-ylimidazole (PubChem CID 114702733) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 1-(3-methylsulfanylphenyl)-5-pyrrolidin-2-ylimidazole.

Molecular Properties

Compound Name1-(3-methylsulfanylphenyl)-5-pyrrolidin-2-ylimidazole
PubChem CID114702733
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name1-(3-methylsulfanylphenyl)-5-pyrrolidin-2-ylimidazole
SMILESCSc1cccc(-n2cncc2C2CCCN2)c1
InChIInChI=1S/C14H17N3S/c1-18-12-5-2-4-11(8-12)17-10-15-9-14(17)13-6-3-7-16-13/h2,4-5,8-10,13,16H,3,6-7H2,1H3
InChIKeyDXNJYHBVXFMWNC-UHFFFAOYSA-N
XLogP3.02
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylsulfanylphenyl)-5-[(2S)-pyrrolidin-2-yl]imidazole
CID 104941741
1-phenyl-5-[(2S)-pyrrolidin-2-yl]imidazole
CID 104942009
5-pyrrolidin-2-yl-1-[3-(trifluoromethyl)phenyl]imidazole
CID 114703043
3-(5-pyrrolidin-2-ylimidazol-1-yl)pyridine
CID 114703701
1-(3-butan-2-yloxyphenyl)-5-pyrrolidin-2-ylimidazole
CID 114705473
4-[5-[(2S)-pyrrolidin-2-yl]imidazol-1-yl]pyridine
CID 104942033
1-(4-bromo-3-fluorophenyl)-5-[(2S)-pyrrolidin-2-yl]imidazole
CID 104943237
1-(1,3-benzodioxol-5-yl)-5-[(2S)-pyrrolidin-2-yl]imidazole
CID 104941461
2-[3-(3-bromo-4-fluorophenyl)imidazol-4-yl]piperidine
CID 114707633
1-(4-ethoxy-3-fluorophenyl)-5-[(2S)-pyrrolidin-2-yl]imidazole
CID 104943687
1-(2-methylphenyl)-5-pyrrolidin-2-ylimidazole
CID 114703790
1-(4-propylphenyl)-5-pyrrolidin-2-ylimidazole
CID 114702494

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylphenyl)-5-pyrrolidin-2-ylimidazole?
The IUPAC name of 1-(3-methylsulfanylphenyl)-5-pyrrolidin-2-ylimidazole (CID 114702733) is 1-(3-methylsulfanylphenyl)-5-pyrrolidin-2-ylimidazole.
What is the SMILES notation for 1-(3-methylsulfanylphenyl)-5-pyrrolidin-2-ylimidazole?
The canonical SMILES for 1-(3-methylsulfanylphenyl)-5-pyrrolidin-2-ylimidazole is CSc1cccc(-n2cncc2C2CCCN2)c1.
What is the InChIKey of 1-(3-methylsulfanylphenyl)-5-pyrrolidin-2-ylimidazole?
The InChIKey is DXNJYHBVXFMWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-18-12-5-2-4-11(8-12)17-10-15-9-14(17)13-6-3-7-16-13/h2,4-5,8-10,13,16H,3,6-7H2,1H3.
What are the key properties of 1-(3-methylsulfanylphenyl)-5-pyrrolidin-2-ylimidazole?
1-(3-methylsulfanylphenyl)-5-pyrrolidin-2-ylimidazole has a molecular weight of 259.38 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylphenyl)-5-pyrrolidin-2-ylimidazole is sourced from PubChem (CID 114702733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).