N-(2,4-dimethylphenyl)-6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C27H29N3O5S — CID 23790044

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

N-(2,4-dimethylphenyl)-6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 23790044) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

• Compound Name: N-(2,4-dimethylphenyl)-6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
• PubChem CID: 23790044
• Molecular Formula: C27H29N3O5S
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.18
• IUPAC Name: N-(2,4-dimethylphenyl)-6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
• SMILES: COc1cc2c(cc1OC)C(COc1ccc([N+](=O)[O-])cc1)N(C(=S)Nc1ccc(C)cc1C)CC2
• InChI: InChI=1S/C27H29N3O5S/c1-17-5-10-23(18(2)13-17)28-27(36)29-12-11-19-14-25(33-3)26(34-4)15-22(19)24(29)16-35-21-8-6-20(7-9-21)30(31)32/h5-10,13-15,24H,11-12,16H2,1-4H3,(H,28,36)
• InChIKey: GKHFHZDBDHFAPO-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 86.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(2,4-dimethylphenyl)-6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 23790044) is N-(2,4-dimethylphenyl)-6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

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

The canonical SMILES for N-(2,4-dimethylphenyl)-6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide is COc1cc2c(cc1OC)C(COc1ccc([N+](=O)[O-])cc1)N(C(=S)Nc1ccc(C)cc1C)CC2.

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

The InChIKey is GKHFHZDBDHFAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-17-5-10-23(18(2)13-17)28-27(36)29-12-11-19-14-25(33-3)26(34-4)15-22(19)24(29)16-35-21-8-6-20(7-9-21)30(31)32/h5-10,13-15,24H,11-12,16H2,1-4H3,(H,28,36).

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

N-(2,4-dimethylphenyl)-6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 507.61 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethylphenyl)-6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 23790044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).