1-(4-methylsulfanylphenyl)-5-[(2S)-pyrrolidin-2-yl]imidazole

C14H17N3S — CID 104941741

IUPAC1-(4-methylsulfanylphenyl)-5-[(2S)-pyrrolidin-2-yl]imidazole
SMILESCSc1ccc(-n2cncc2[C@@H]2CCCN2)cc1
InChIInChI=1S/C14H17N3S/c1-18-12-6-4-11(5-7-12)17-10-15-9-14(17)13-3-2-8-16-13/h4-7,9-10,13,16H,2-3,8H2,1H3/t13-/m0/s1
InChIKeyOUQHJZVGBWBOKI-ZDUSSCGKSA-N
MW259.38 g/mol
LogP3.02
Rot. Bonds3

About 1-(4-methylsulfanylphenyl)-5-[(2S)-pyrrolidin-2-yl]imidazole

1-(4-methylsulfanylphenyl)-5-[(2S)-pyrrolidin-2-yl]imidazole (PubChem CID 104941741) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-5-[(2S)-pyrrolidin-2-yl]imidazole.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-5-[(2S)-pyrrolidin-2-yl]imidazole
PubChem CID104941741
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name1-(4-methylsulfanylphenyl)-5-[(2S)-pyrrolidin-2-yl]imidazole
SMILESCSc1ccc(-n2cncc2[C@@H]2CCCN2)cc1
InChIInChI=1S/C14H17N3S/c1-18-12-6-4-11(5-7-12)17-10-15-9-14(17)13-3-2-8-16-13/h4-7,9-10,13,16H,2-3,8H2,1H3/t13-/m0/s1
InChIKeyOUQHJZVGBWBOKI-ZDUSSCGKSA-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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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-5-[(2S)-pyrrolidin-2-yl]imidazole?
The IUPAC name of 1-(4-methylsulfanylphenyl)-5-[(2S)-pyrrolidin-2-yl]imidazole (CID 104941741) is 1-(4-methylsulfanylphenyl)-5-[(2S)-pyrrolidin-2-yl]imidazole.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-5-[(2S)-pyrrolidin-2-yl]imidazole?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-5-[(2S)-pyrrolidin-2-yl]imidazole is CSc1ccc(-n2cncc2[C@@H]2CCCN2)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-5-[(2S)-pyrrolidin-2-yl]imidazole?
The InChIKey is OUQHJZVGBWBOKI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17N3S/c1-18-12-6-4-11(5-7-12)17-10-15-9-14(17)13-3-2-8-16-13/h4-7,9-10,13,16H,2-3,8H2,1H3/t13-/m0/s1.
What are the key properties of 1-(4-methylsulfanylphenyl)-5-[(2S)-pyrrolidin-2-yl]imidazole?
1-(4-methylsulfanylphenyl)-5-[(2S)-pyrrolidin-2-yl]imidazole 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-(4-methylsulfanylphenyl)-5-[(2S)-pyrrolidin-2-yl]imidazole is sourced from PubChem (CID 104941741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).