(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C27H30N2O4S — CID 26791547

About (1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide

(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 26791547) has the molecular formula C27H30N2O4S and a molecular weight of 478.61 g/mol. Its IUPAC name is (1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

• Compound Name: (1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
• PubChem CID: 26791547
• Molecular Formula: C27H30N2O4S
• Molecular Weight: 478.61 g/mol
• Exact Mass: 478.19
• IUPAC Name: (1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
• SMILES: COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2ccccc2)cc1OC
• InChI: InChI=1S/C27H30N2O4S/c1-30-23-11-10-18(15-24(23)31-2)14-22-21-17-26(33-4)25(32-3)16-19(21)12-13-29(22)27(34)28-20-8-6-5-7-9-20/h5-11,15-17,22H,12-14H2,1-4H3,(H,28,34)/t22-/m1/s1
• InChIKey: NZSPCAPCGIZLEU-JOCHJYFZSA-N
• XLogP: 5.26
• TPSA: 52.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.61
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 26791547) is (1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

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

The canonical SMILES for (1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide is COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2ccccc2)cc1OC.

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

The InChIKey is NZSPCAPCGIZLEU-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H30N2O4S/c1-30-23-11-10-18(15-24(23)31-2)14-22-21-17-26(33-4)25(32-3)16-19(21)12-13-29(22)27(34)28-20-8-6-5-7-9-20/h5-11,15-17,22H,12-14H2,1-4H3,(H,28,34)/t22-/m1/s1.

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

(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 478.61 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 26791547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).