N-ethyl-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C24H32N2O3S — CID 4608955

About N-ethyl-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide

N-ethyl-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 4608955) has the molecular formula C24H32N2O3S and a molecular weight of 428.60 g/mol. Its IUPAC name is N-ethyl-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

• Compound Name: N-ethyl-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
• PubChem CID: 4608955
• Molecular Formula: C24H32N2O3S
• Molecular Weight: 428.60 g/mol
• Exact Mass: 428.21
• IUPAC Name: N-ethyl-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
• SMILES: CCNC(=S)N1CCc2cc(OC)c(OC)cc2C1COc1ccc(C(C)C)cc1
• InChI: InChI=1S/C24H32N2O3S/c1-6-25-24(30)26-12-11-18-13-22(27-4)23(28-5)14-20(18)21(26)15-29-19-9-7-17(8-10-19)16(2)3/h7-10,13-14,16,21H,6,11-12,15H2,1-5H3,(H,25,30)
• InChIKey: ATDNXQGFFKMKIT-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 42.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.60
LogP ≤ 5	4.70
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 N-ethyl-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?

The IUPAC name of N-ethyl-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 4608955) is N-ethyl-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

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

The canonical SMILES for N-ethyl-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide is CCNC(=S)N1CCc2cc(OC)c(OC)cc2C1COc1ccc(C(C)C)cc1.

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

The InChIKey is ATDNXQGFFKMKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3S/c1-6-25-24(30)26-12-11-18-13-22(27-4)23(28-5)14-20(18)21(26)15-29-19-9-7-17(8-10-19)16(2)3/h7-10,13-14,16,21H,6,11-12,15H2,1-5H3,(H,25,30).

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

N-ethyl-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 428.60 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 4608955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).