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

C28H29F3N2O4S — CID 44959622

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

1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 44959622) has the molecular formula C28H29F3N2O4S and a molecular weight of 546.61 g/mol. Its IUPAC name is 1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

• Compound Name: 1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
• PubChem CID: 44959622
• Molecular Formula: C28H29F3N2O4S
• Molecular Weight: 546.61 g/mol
• Exact Mass: 546.18
• IUPAC Name: 1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
• SMILES: COc1cc2c(cc1OC)C(COc1cc(C)cc(C)c1)N(C(=S)Nc1ccc(OC(F)(F)F)cc1)CC2
• InChI: InChI=1S/C28H29F3N2O4S/c1-17-11-18(2)13-22(12-17)36-16-24-23-15-26(35-4)25(34-3)14-19(23)9-10-33(24)27(38)32-20-5-7-21(8-6-20)37-28(29,30)31/h5-8,11-15,24H,9-10,16H2,1-4H3,(H,32,38)
• InChIKey: MXRYHZVLRDRSQV-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 52.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.61
LogP ≤ 5	6.59
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 1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?

The IUPAC name of 1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 44959622) is 1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

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

The canonical SMILES for 1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide is COc1cc2c(cc1OC)C(COc1cc(C)cc(C)c1)N(C(=S)Nc1ccc(OC(F)(F)F)cc1)CC2.

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

The InChIKey is MXRYHZVLRDRSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O4S/c1-17-11-18(2)13-22(12-17)36-16-24-23-15-26(35-4)25(34-3)14-19(23)9-10-33(24)27(38)32-20-5-7-21(8-6-20)37-28(29,30)31/h5-8,11-15,24H,9-10,16H2,1-4H3,(H,32,38).

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

1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 546.61 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 44959622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).