3-(1-benzyl-5-methylpyrrolidin-3-yl)-5-methyl-1H-imidazole-2-thione

C16H21N3S — CID 131223441

IUPAC3-(1-benzyl-5-methylpyrrolidin-3-yl)-5-methyl-1H-imidazole-2-thione
SMILESCc1cn(C2CC(C)N(Cc3ccccc3)C2)c(=S)[nH]1
InChIInChI=1S/C16H21N3S/c1-12-9-19(16(20)17-12)15-8-13(2)18(11-15)10-14-6-4-3-5-7-14/h3-7,9,13,15H,8,10-11H2,1-2H3,(H,17,20)
InChIKeySAZJVHSGXGZWMM-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.69
Rot. Bonds3

About 3-(1-benzyl-5-methylpyrrolidin-3-yl)-5-methyl-1H-imidazole-2-thione

3-(1-benzyl-5-methylpyrrolidin-3-yl)-5-methyl-1H-imidazole-2-thione (PubChem CID 131223441) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 3-(1-benzyl-5-methylpyrrolidin-3-yl)-5-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(1-benzyl-5-methylpyrrolidin-3-yl)-5-methyl-1H-imidazole-2-thione
PubChem CID131223441
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name3-(1-benzyl-5-methylpyrrolidin-3-yl)-5-methyl-1H-imidazole-2-thione
SMILESCc1cn(C2CC(C)N(Cc3ccccc3)C2)c(=S)[nH]1
InChIInChI=1S/C16H21N3S/c1-12-9-19(16(20)17-12)15-8-13(2)18(11-15)10-14-6-4-3-5-7-14/h3-7,9,13,15H,8,10-11H2,1-2H3,(H,17,20)
InChIKeySAZJVHSGXGZWMM-UHFFFAOYSA-N
XLogP3.69
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(1-benzyl-5-methylpyrrolidin-3-yl)-5-methyl-1H-imidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-6-methylpiperidine-3,4-diol
CID 6421584
(4S)-1-benzyl-2,4-dimethylpyrrolidine
CID 118651465
(2S,4R)-1-benzyl-2,4-dimethylpyrrolidine
CID 15316822
(2S,4S)-1-benzyl-4-chloro-2-methylpyrrolidine
CID 101162371
(2R,4S)-1-benzyl-4-chloro-2-methylpyrrolidine
CID 131036325
(2S,5R)-1-benzyl-2,5-dimethylpiperazine
CID 23402345
1-benzyl-2,4,5-trimethylpiperazine
CID 72621990
1-benzyl-2,5-dimethylpiperidine
CID 73200484
[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane
CID 139674628
(1-benzyl-5-methylpyrrolidin-3-yl)oxy-tert-butyl-dimethylsilane
CID 152571898
N-(1-benzyl-5-methylpyrrolidin-3-yl)-6-methylpyridin-3-amine
CID 130164851
1-benzyl-6-methylpiperidin-3-amine
CID 54593768

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-5-methylpyrrolidin-3-yl)-5-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-(1-benzyl-5-methylpyrrolidin-3-yl)-5-methyl-1H-imidazole-2-thione (CID 131223441) is 3-(1-benzyl-5-methylpyrrolidin-3-yl)-5-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(1-benzyl-5-methylpyrrolidin-3-yl)-5-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(1-benzyl-5-methylpyrrolidin-3-yl)-5-methyl-1H-imidazole-2-thione is Cc1cn(C2CC(C)N(Cc3ccccc3)C2)c(=S)[nH]1.
What is the InChIKey of 3-(1-benzyl-5-methylpyrrolidin-3-yl)-5-methyl-1H-imidazole-2-thione?
The InChIKey is SAZJVHSGXGZWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-12-9-19(16(20)17-12)15-8-13(2)18(11-15)10-14-6-4-3-5-7-14/h3-7,9,13,15H,8,10-11H2,1-2H3,(H,17,20).
What are the key properties of 3-(1-benzyl-5-methylpyrrolidin-3-yl)-5-methyl-1H-imidazole-2-thione?
3-(1-benzyl-5-methylpyrrolidin-3-yl)-5-methyl-1H-imidazole-2-thione has a molecular weight of 287.43 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-5-methylpyrrolidin-3-yl)-5-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 131223441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).