1-[3a-(3,4-dimethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-benzylthiourea

C32H36F3N3O2S — CID 73101130

About 1-[3a-(3,4-dimethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-benzylthiourea

1-[3a-(3,4-dimethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-benzylthiourea (PubChem CID 73101130) has the molecular formula C32H36F3N3O2S and a molecular weight of 583.72 g/mol. Its IUPAC name is 1-[3a-(3,4-dimethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-benzylthiourea.

Molecular Properties

• Compound Name: 1-[3a-(3,4-dimethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-benzylthiourea
• PubChem CID: 73101130
• Molecular Formula: C32H36F3N3O2S
• Molecular Weight: 583.72 g/mol
• Exact Mass: 583.25
• IUPAC Name: 1-[3a-(3,4-dimethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-benzylthiourea
• SMILES: COc1ccc(C23CCC(NC(=S)NCc4ccccc4)CC2N(Cc2cccc(C(F)(F)F)c2)CC3)cc1OC
• InChI: InChI=1S/C32H36F3N3O2S/c1-39-27-12-11-24(18-28(27)40-2)31-14-13-26(37-30(41)36-20-22-7-4-3-5-8-22)19-29(31)38(16-15-31)21-23-9-6-10-25(17-23)32(33,34)35/h3-12,17-18,26,29H,13-16,19-21H2,1-2H3,(H2,36,37,41)
• InChIKey: AJXTVLRVQNINKO-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 45.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.72
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3a-(3,4-dimethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-benzylthiourea?

The IUPAC name of 1-[3a-(3,4-dimethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-benzylthiourea (CID 73101130) is 1-[3a-(3,4-dimethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-benzylthiourea.

What is the SMILES notation for 1-[3a-(3,4-dimethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-benzylthiourea?

The canonical SMILES for 1-[3a-(3,4-dimethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-benzylthiourea is COc1ccc(C23CCC(NC(=S)NCc4ccccc4)CC2N(Cc2cccc(C(F)(F)F)c2)CC3)cc1OC.

What is the InChIKey of 1-[3a-(3,4-dimethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-benzylthiourea?

The InChIKey is AJXTVLRVQNINKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N3O2S/c1-39-27-12-11-24(18-28(27)40-2)31-14-13-26(37-30(41)36-20-22-7-4-3-5-8-22)19-29(31)38(16-15-31)21-23-9-6-10-25(17-23)32(33,34)35/h3-12,17-18,26,29H,13-16,19-21H2,1-2H3,(H2,36,37,41).

What are the key properties of 1-[3a-(3,4-dimethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-benzylthiourea?

1-[3a-(3,4-dimethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-benzylthiourea has a molecular weight of 583.72 g/mol, XLogP of 6.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3a-(3,4-dimethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-benzylthiourea is sourced from PubChem (CID 73101130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).