1-(4-methoxyphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]imidazole-2-thione

C21H24N4OS — CID 46809593

IUPAC1-(4-methoxyphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]imidazole-2-thione
SMILESCOc1ccc(-n2ccn(CN3CCN(c4ccccc4)CC3)c2=S)cc1
InChIInChI=1S/C21H24N4OS/c1-26-20-9-7-19(8-10-20)25-16-15-24(21(25)27)17-22-11-13-23(14-12-22)18-5-3-2-4-6-18/h2-10,15-16H,11-14,17H2,1H3
InChIKeyUHXQENDFSOXBQJ-UHFFFAOYSA-N
MW380.52 g/mol
LogP3.80
Rot. Bonds5

About 1-(4-methoxyphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]imidazole-2-thione

1-(4-methoxyphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]imidazole-2-thione (PubChem CID 46809593) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]imidazole-2-thione.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]imidazole-2-thione
PubChem CID46809593
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name1-(4-methoxyphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]imidazole-2-thione
SMILESCOc1ccc(-n2ccn(CN3CCN(c4ccccc4)CC3)c2=S)cc1
InChIInChI=1S/C21H24N4OS/c1-26-20-9-7-19(8-10-20)25-16-15-24(21(25)27)17-22-11-13-23(14-12-22)18-5-3-2-4-6-18/h2-10,15-16H,11-14,17H2,1H3
InChIKeyUHXQENDFSOXBQJ-UHFFFAOYSA-N
XLogP3.80
TPSA25.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.80
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

1-(4-methoxyphenyl)-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]imidazole-2-thione
CID 17477615
1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-(4-methoxyphenyl)imidazole-2-thione
CID 9243777
1-(4-methoxyphenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazole-2-thione
CID 46809611
1-[(2-ethylmorpholin-4-yl)methyl]-3-(4-methoxyphenyl)imidazole-2-thione
CID 43054737
2,6-bis[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione
CID 5303094
1-(4-propan-2-ylphenyl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]imidazole-2-thione
CID 9243244
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylethanone
CID 863811
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N,N-diphenylacetamide
CID 3040739
(NE)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylethylidene]hydroxylamine
CID 6369923
1-(4-methoxyphenyl)-4-propylpiperazine
CID 12854846
5-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 55861362
2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
CID 2428145

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]imidazole-2-thione?
The IUPAC name of 1-(4-methoxyphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]imidazole-2-thione (CID 46809593) is 1-(4-methoxyphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]imidazole-2-thione.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]imidazole-2-thione?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]imidazole-2-thione is COc1ccc(-n2ccn(CN3CCN(c4ccccc4)CC3)c2=S)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]imidazole-2-thione?
The InChIKey is UHXQENDFSOXBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-26-20-9-7-19(8-10-20)25-16-15-24(21(25)27)17-22-11-13-23(14-12-22)18-5-3-2-4-6-18/h2-10,15-16H,11-14,17H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]imidazole-2-thione?
1-(4-methoxyphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]imidazole-2-thione has a molecular weight of 380.52 g/mol, XLogP of 3.80, 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-[(4-phenylpiperazin-1-yl)methyl]imidazole-2-thione is sourced from PubChem (CID 46809593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).