N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanethioamide

C24H29F3N2S — CID 58097357

About N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanethioamide

N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanethioamide (PubChem CID 58097357) has the molecular formula C24H29F3N2S and a molecular weight of 434.57 g/mol. Its IUPAC name is N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanethioamide.

Molecular Properties

• Compound Name: N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanethioamide
• PubChem CID: 58097357
• Molecular Formula: C24H29F3N2S
• Molecular Weight: 434.57 g/mol
• Exact Mass: 434.20
• IUPAC Name: N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanethioamide
• SMILES: Cc1cc(N2CCc3cc(C(F)(F)F)ccc3C2)cc(C)c1NC(=S)CC(C)(C)C
• InChI: InChI=1S/C24H29F3N2S/c1-15-10-20(11-16(2)22(15)28-21(30)13-23(3,4)5)29-9-8-17-12-19(24(25,26)27)7-6-18(17)14-29/h6-7,10-12H,8-9,13-14H2,1-5H3,(H,28,30)
• InChIKey: NWQBIMDKXBZSID-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.57
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanethioamide?

The IUPAC name of N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanethioamide (CID 58097357) is N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanethioamide.

What is the SMILES notation for N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanethioamide?

The canonical SMILES for N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanethioamide is Cc1cc(N2CCc3cc(C(F)(F)F)ccc3C2)cc(C)c1NC(=S)CC(C)(C)C.

What is the InChIKey of N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanethioamide?

The InChIKey is NWQBIMDKXBZSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2S/c1-15-10-20(11-16(2)22(15)28-21(30)13-23(3,4)5)29-9-8-17-12-19(24(25,26)27)7-6-18(17)14-29/h6-7,10-12H,8-9,13-14H2,1-5H3,(H,28,30).

What are the key properties of N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanethioamide?

N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanethioamide has a molecular weight of 434.57 g/mol, XLogP of 7.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanethioamide is sourced from PubChem (CID 58097357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).