[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(ethylcarbamothioyl)anilino] 2,2,2-trifluoroacetate

C21H20Cl2F3N3O2S — CID 142673607

About [3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(ethylcarbamothioyl)anilino] 2,2,2-trifluoroacetate

[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(ethylcarbamothioyl)anilino] 2,2,2-trifluoroacetate (PubChem CID 142673607) has the molecular formula C21H20Cl2F3N3O2S and a molecular weight of 506.38 g/mol. Its IUPAC name is [3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(ethylcarbamothioyl)anilino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(ethylcarbamothioyl)anilino] 2,2,2-trifluoroacetate
• PubChem CID: 142673607
• Molecular Formula: C21H20Cl2F3N3O2S
• Molecular Weight: 506.38 g/mol
• Exact Mass: 505.06
• IUPAC Name: [3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(ethylcarbamothioyl)anilino] 2,2,2-trifluoroacetate
• SMILES: CCNC(=S)N(OC(=O)C(F)(F)F)c1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1
• InChI: InChI=1S/C21H20Cl2F3N3O2S/c1-3-27-20(32)29(31-19(30)21(24,25)26)14-6-4-5-12(7-14)16-10-28(2)11-17-15(16)8-13(22)9-18(17)23/h4-9,16H,3,10-11H2,1-2H3,(H,27,32)
• InChIKey: AJQIDQXPPXPDOW-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.38
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 [3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(ethylcarbamothioyl)anilino] 2,2,2-trifluoroacetate?

The IUPAC name of [3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(ethylcarbamothioyl)anilino] 2,2,2-trifluoroacetate (CID 142673607) is [3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(ethylcarbamothioyl)anilino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(ethylcarbamothioyl)anilino] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(ethylcarbamothioyl)anilino] 2,2,2-trifluoroacetate is CCNC(=S)N(OC(=O)C(F)(F)F)c1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1.

What is the InChIKey of [3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(ethylcarbamothioyl)anilino] 2,2,2-trifluoroacetate?

The InChIKey is AJQIDQXPPXPDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2F3N3O2S/c1-3-27-20(32)29(31-19(30)21(24,25)26)14-6-4-5-12(7-14)16-10-28(2)11-17-15(16)8-13(22)9-18(17)23/h4-9,16H,3,10-11H2,1-2H3,(H,27,32).

What are the key properties of [3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(ethylcarbamothioyl)anilino] 2,2,2-trifluoroacetate?

[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(ethylcarbamothioyl)anilino] 2,2,2-trifluoroacetate has a molecular weight of 506.38 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(ethylcarbamothioyl)anilino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 142673607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).