1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C29H34N2O3S — CID 4183013

About 1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide

1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 4183013) has the molecular formula C29H34N2O3S and a molecular weight of 490.67 g/mol. Its IUPAC name is 1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

• Compound Name: 1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
• PubChem CID: 4183013
• Molecular Formula: C29H34N2O3S
• Molecular Weight: 490.67 g/mol
• Exact Mass: 490.23
• IUPAC Name: 1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
• SMILES: COc1cc2c(cc1OC)C(COc1cc(C)cc(C)c1)N(C(=S)NCCc1ccccc1)CC2
• InChI: InChI=1S/C29H34N2O3S/c1-20-14-21(2)16-24(15-20)34-19-26-25-18-28(33-4)27(32-3)17-23(25)11-13-31(26)29(35)30-12-10-22-8-6-5-7-9-22/h5-9,14-18,26H,10-13,19H2,1-4H3,(H,30,35)
• InChIKey: LEAWGOLKVWFKFQ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 42.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.67
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?

The IUPAC name of 1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 4183013) is 1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

What is the SMILES notation for 1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?

The canonical SMILES for 1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is COc1cc2c(cc1OC)C(COc1cc(C)cc(C)c1)N(C(=S)NCCc1ccccc1)CC2.

What is the InChIKey of 1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?

The InChIKey is LEAWGOLKVWFKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3S/c1-20-14-21(2)16-24(15-20)34-19-26-25-18-28(33-4)27(32-3)17-23(25)11-13-31(26)29(35)30-12-10-22-8-6-5-7-9-22/h5-9,14-18,26H,10-13,19H2,1-4H3,(H,30,35).

What are the key properties of 1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?

1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 490.67 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 4183013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).