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

C33H41N3O2S — CID 72759062

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

1-[3a-(3,4-dimethoxyphenyl)-1-(3-phenylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-benzylthiourea (PubChem CID 72759062) has the molecular formula C33H41N3O2S and a molecular weight of 543.78 g/mol. Its IUPAC name is 1-[3a-(3,4-dimethoxyphenyl)-1-(3-phenylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-benzylthiourea.

Molecular Properties

• Compound Name: 1-[3a-(3,4-dimethoxyphenyl)-1-(3-phenylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-benzylthiourea
• PubChem CID: 72759062
• Molecular Formula: C33H41N3O2S
• Molecular Weight: 543.78 g/mol
• Exact Mass: 543.29
• IUPAC Name: 1-[3a-(3,4-dimethoxyphenyl)-1-(3-phenylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-benzylthiourea
• SMILES: COc1ccc(C23CCC(NC(=S)NCc4ccccc4)CC2N(CCCc2ccccc2)CC3)cc1OC
• InChI: InChI=1S/C33H41N3O2S/c1-37-29-16-15-27(22-30(29)38-2)33-18-17-28(35-32(39)34-24-26-12-7-4-8-13-26)23-31(33)36(21-19-33)20-9-14-25-10-5-3-6-11-25/h3-8,10-13,15-16,22,28,31H,9,14,17-21,23-24H2,1-2H3,(H2,34,35,39)
• InChIKey: WSWXCLMJZWBVFC-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 45.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.78
LogP ≤ 5	5.87
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-phenylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-benzylthiourea?

The IUPAC name of 1-[3a-(3,4-dimethoxyphenyl)-1-(3-phenylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-benzylthiourea (CID 72759062) is 1-[3a-(3,4-dimethoxyphenyl)-1-(3-phenylpropyl)-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-phenylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-benzylthiourea?

The canonical SMILES for 1-[3a-(3,4-dimethoxyphenyl)-1-(3-phenylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-benzylthiourea is COc1ccc(C23CCC(NC(=S)NCc4ccccc4)CC2N(CCCc2ccccc2)CC3)cc1OC.

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

The InChIKey is WSWXCLMJZWBVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O2S/c1-37-29-16-15-27(22-30(29)38-2)33-18-17-28(35-32(39)34-24-26-12-7-4-8-13-26)23-31(33)36(21-19-33)20-9-14-25-10-5-3-6-11-25/h3-8,10-13,15-16,22,28,31H,9,14,17-21,23-24H2,1-2H3,(H2,34,35,39).

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

1-[3a-(3,4-dimethoxyphenyl)-1-(3-phenylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-benzylthiourea has a molecular weight of 543.78 g/mol, XLogP of 5.87, 10 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-phenylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-benzylthiourea is sourced from PubChem (CID 72759062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).