1-(4-methoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazole-2-thione

C19H21N3OS2 — CID 9244705

IUPAC1-(4-methoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazole-2-thione
SMILESCOc1ccc(-n2ccn(CN3CCC[C@H]3c3cccs3)c2=S)cc1
InChIInChI=1S/C19H21N3OS2/c1-23-16-8-6-15(7-9-16)22-12-11-21(19(22)24)14-20-10-2-4-17(20)18-5-3-13-25-18/h3,5-9,11-13,17H,2,4,10,14H2,1H3/t17-/m0/s1
InChIKeyBTFNAHIFAGBJCQ-KRWDZBQOSA-N
MW371.53 g/mol
LogP4.87
Rot. Bonds5

About 1-(4-methoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazole-2-thione

1-(4-methoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazole-2-thione (PubChem CID 9244705) has the molecular formula C19H21N3OS2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazole-2-thione.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazole-2-thione
PubChem CID9244705
Molecular FormulaC19H21N3OS2
Molecular Weight371.53 g/mol
Exact Mass371.11
IUPAC Name1-(4-methoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazole-2-thione
SMILESCOc1ccc(-n2ccn(CN3CCC[C@H]3c3cccs3)c2=S)cc1
InChIInChI=1S/C19H21N3OS2/c1-23-16-8-6-15(7-9-16)22-12-11-21(19(22)24)14-20-10-2-4-17(20)18-5-3-13-25-18/h3,5-9,11-13,17H,2,4,10,14H2,1H3/t17-/m0/s1
InChIKeyBTFNAHIFAGBJCQ-KRWDZBQOSA-N
XLogP4.87
TPSA22.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446683
(2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-thiophen-2-ylazepane
CID 92878118
N-[(R)-(4-methoxyphenyl)-phenylmethyl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 8709609
1-(4-methoxyphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]imidazole-2-thione
CID 46809593
N-(2,4-dimethoxyphenyl)-2-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide
CID 17415661
N-(2,4-dimethoxyphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446731
(2R)-1-(3-methoxypropyl)-2-thiophen-2-ylpyrrolidine
CID 94383964
(5S)-5-(6-methoxynaphthalen-2-yl)-5-methyl-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazolidine-2,4-dione
CID 124721502
1-(2-methylpropyl)-2-thiophen-2-ylpyrrolidine
CID 102544356
(2S)-N-(4-methoxyphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide
CID 8658799
[2-oxo-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl] 2-(4-methoxyphenyl)acetate
CID 31939256
methyl 3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanoate
CID 94488312

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazole-2-thione?
The IUPAC name of 1-(4-methoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazole-2-thione (CID 9244705) is 1-(4-methoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazole-2-thione.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazole-2-thione?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazole-2-thione is COc1ccc(-n2ccn(CN3CCC[C@H]3c3cccs3)c2=S)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazole-2-thione?
The InChIKey is BTFNAHIFAGBJCQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21N3OS2/c1-23-16-8-6-15(7-9-16)22-12-11-21(19(22)24)14-20-10-2-4-17(20)18-5-3-13-25-18/h3,5-9,11-13,17H,2,4,10,14H2,1H3/t17-/m0/s1.
What are the key properties of 1-(4-methoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazole-2-thione?
1-(4-methoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazole-2-thione has a molecular weight of 371.53 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazole-2-thione is sourced from PubChem (CID 9244705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).