1-cyclopentyl-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5-dimethylimidazole-2-thione

C22H31N3O2S — CID 9236539

IUPAC1-cyclopentyl-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5-dimethylimidazole-2-thione
SMILESCOc1cc2c(cc1OC)CN(Cn1c(C)c(C)n(C3CCCC3)c1=S)CC2
InChIInChI=1S/C22H31N3O2S/c1-15-16(2)25(19-7-5-6-8-19)22(28)24(15)14-23-10-9-17-11-20(26-3)21(27-4)12-18(17)13-23/h11-12,19H,5-10,13-14H2,1-4H3
InChIKeyRUKYYSUVTOHLMI-UHFFFAOYSA-N
MW401.58 g/mol
LogP4.78
Rot. Bonds5

About 1-cyclopentyl-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5-dimethylimidazole-2-thione

1-cyclopentyl-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5-dimethylimidazole-2-thione (PubChem CID 9236539) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is 1-cyclopentyl-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5-dimethylimidazole-2-thione.

Molecular Properties

Compound Name1-cyclopentyl-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5-dimethylimidazole-2-thione
PubChem CID9236539
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC Name1-cyclopentyl-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5-dimethylimidazole-2-thione
SMILESCOc1cc2c(cc1OC)CN(Cn1c(C)c(C)n(C3CCCC3)c1=S)CC2
InChIInChI=1S/C22H31N3O2S/c1-15-16(2)25(19-7-5-6-8-19)22(28)24(15)14-23-10-9-17-11-20(26-3)21(27-4)12-18(17)13-23/h11-12,19H,5-10,13-14H2,1-4H3
InChIKeyRUKYYSUVTOHLMI-UHFFFAOYSA-N
XLogP4.78
TPSA31.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 54.78
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

2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110655127
1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5,6-trimethyl-2-sulfanylidenepyridine-3-carbonitrile
CID 9170248
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl-trimethylsilane
CID 10085031
1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide
CID 9170241
3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-1,2-oxazole
CID 56810171
6,7-dimethoxy-2-[(1R,3S)-3-methylcyclohexyl]-3,4-dihydro-1H-isoquinoline
CID 7445947
1-cyclopropyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylethanamine
CID 63913641
1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-(4-methoxyphenyl)imidazole-2-thione
CID 9243777
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-thione
CID 34854171
2-[(4-chloropyrazol-1-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 47807195
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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5-dimethylimidazole-2-thione?
The IUPAC name of 1-cyclopentyl-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5-dimethylimidazole-2-thione (CID 9236539) is 1-cyclopentyl-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5-dimethylimidazole-2-thione.
What is the SMILES notation for 1-cyclopentyl-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5-dimethylimidazole-2-thione?
The canonical SMILES for 1-cyclopentyl-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5-dimethylimidazole-2-thione is COc1cc2c(cc1OC)CN(Cn1c(C)c(C)n(C3CCCC3)c1=S)CC2.
What is the InChIKey of 1-cyclopentyl-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5-dimethylimidazole-2-thione?
The InChIKey is RUKYYSUVTOHLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-15-16(2)25(19-7-5-6-8-19)22(28)24(15)14-23-10-9-17-11-20(26-3)21(27-4)12-18(17)13-23/h11-12,19H,5-10,13-14H2,1-4H3.
What are the key properties of 1-cyclopentyl-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5-dimethylimidazole-2-thione?
1-cyclopentyl-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5-dimethylimidazole-2-thione has a molecular weight of 401.58 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5-dimethylimidazole-2-thione is sourced from PubChem (CID 9236539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).