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

C26H36N2O3S — CID 2152796

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

(1S)-N-butyl-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 2152796) has the molecular formula C26H36N2O3S and a molecular weight of 456.65 g/mol. Its IUPAC name is (1S)-N-butyl-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

• Compound Name: (1S)-N-butyl-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
• PubChem CID: 2152796
• Molecular Formula: C26H36N2O3S
• Molecular Weight: 456.65 g/mol
• Exact Mass: 456.24
• IUPAC Name: (1S)-N-butyl-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
• SMILES: CCCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1COc1ccc(C(C)C)cc1
• InChI: InChI=1S/C26H36N2O3S/c1-6-7-13-27-26(32)28-14-12-20-15-24(29-4)25(30-5)16-22(20)23(28)17-31-21-10-8-19(9-11-21)18(2)3/h8-11,15-16,18,23H,6-7,12-14,17H2,1-5H3,(H,27,32)/t23-/m1/s1
• InChIKey: QQMHXFSPYPDRGX-HSZRJFAPSA-N
• XLogP: 5.48
• TPSA: 42.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.65
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S)-N-butyl-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 2152796) is (1S)-N-butyl-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

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

The canonical SMILES for (1S)-N-butyl-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide is CCCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1COc1ccc(C(C)C)cc1.

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

The InChIKey is QQMHXFSPYPDRGX-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H36N2O3S/c1-6-7-13-27-26(32)28-14-12-20-15-24(29-4)25(30-5)16-22(20)23(28)17-31-21-10-8-19(9-11-21)18(2)3/h8-11,15-16,18,23H,6-7,12-14,17H2,1-5H3,(H,27,32)/t23-/m1/s1.

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

(1S)-N-butyl-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 456.65 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-butyl-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 2152796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).