1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-(4-methoxyphenyl)imidazole-2-thione

C22H25N3O3S — CID 9243777

IUPAC1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-(4-methoxyphenyl)imidazole-2-thione
SMILESCOc1ccc(-n2ccn(CN3CCc4cc(OC)c(OC)cc4C3)c2=S)cc1
InChIInChI=1S/C22H25N3O3S/c1-26-19-6-4-18(5-7-19)25-11-10-24(22(25)29)15-23-9-8-16-12-20(27-2)21(28-3)13-17(16)14-23/h4-7,10-13H,8-9,14-15H2,1-3H3
InChIKeyCVKIMTQDDOSXOX-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.05
Rot. Bonds6

About 1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-(4-methoxyphenyl)imidazole-2-thione

1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-(4-methoxyphenyl)imidazole-2-thione (PubChem CID 9243777) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-(4-methoxyphenyl)imidazole-2-thione.

Molecular Properties

Compound Name1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-(4-methoxyphenyl)imidazole-2-thione
PubChem CID9243777
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-(4-methoxyphenyl)imidazole-2-thione
SMILESCOc1ccc(-n2ccn(CN3CCc4cc(OC)c(OC)cc4C3)c2=S)cc1
InChIInChI=1S/C22H25N3O3S/c1-26-19-6-4-18(5-7-19)25-11-10-24(22(25)29)15-23-9-8-16-12-20(27-2)21(28-3)13-17(16)14-23/h4-7,10-13H,8-9,14-15H2,1-3H3
InChIKeyCVKIMTQDDOSXOX-UHFFFAOYSA-N
XLogP4.05
TPSA40.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-(4-methoxyphenyl)imidazole-2-thione with MolForge

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Related Compounds

1-(4-methoxyphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]imidazole-2-thione
CID 46809593
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
1-(4-methoxyphenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazole-2-thione
CID 46809611
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl-trimethylsilane
CID 10085031
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-thione
CID 34854171
5-(4-chlorophenyl)-2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-1,2,4-triazole-3-thione
CID 27077308
6,7-dimethoxy-2-[2-[4-(triazol-1-yl)phenyl]ethyl]-3,4-dihydro-1H-isoquinoline
CID 174718958
6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 1377084
(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol
CID 42588358
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(4-methoxyphenyl)-1,3-thiazole
CID 25225119
2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1377255
1-cyclopentyl-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5-dimethylimidazole-2-thione
CID 9236539

Frequently Asked Questions

What is the IUPAC name of 1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-(4-methoxyphenyl)imidazole-2-thione?
The IUPAC name of 1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-(4-methoxyphenyl)imidazole-2-thione (CID 9243777) is 1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-(4-methoxyphenyl)imidazole-2-thione.
What is the SMILES notation for 1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-(4-methoxyphenyl)imidazole-2-thione?
The canonical SMILES for 1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-(4-methoxyphenyl)imidazole-2-thione is COc1ccc(-n2ccn(CN3CCc4cc(OC)c(OC)cc4C3)c2=S)cc1.
What is the InChIKey of 1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-(4-methoxyphenyl)imidazole-2-thione?
The InChIKey is CVKIMTQDDOSXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-26-19-6-4-18(5-7-19)25-11-10-24(22(25)29)15-23-9-8-16-12-20(27-2)21(28-3)13-17(16)14-23/h4-7,10-13H,8-9,14-15H2,1-3H3.
What are the key properties of 1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-(4-methoxyphenyl)imidazole-2-thione?
1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-(4-methoxyphenyl)imidazole-2-thione has a molecular weight of 411.53 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-(4-methoxyphenyl)imidazole-2-thione is sourced from PubChem (CID 9243777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).