1-[1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(dimethylamino)phenyl]thiourea

C32H40N4O2S — CID 11354319

About 1-[1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(dimethylamino)phenyl]thiourea

1-[1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(dimethylamino)phenyl]thiourea (PubChem CID 11354319) has the molecular formula C32H40N4O2S and a molecular weight of 544.77 g/mol. Its IUPAC name is 1-[1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(dimethylamino)phenyl]thiourea.

Molecular Properties

• Compound Name: 1-[1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(dimethylamino)phenyl]thiourea
• PubChem CID: 11354319
• Molecular Formula: C32H40N4O2S
• Molecular Weight: 544.77 g/mol
• Exact Mass: 544.29
• IUPAC Name: 1-[1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(dimethylamino)phenyl]thiourea
• SMILES: COc1ccc(C23CCC(NC(=S)Nc4ccc(N(C)C)cc4)CC2N(Cc2ccccc2)CC3)cc1OC
• InChI: InChI=1S/C32H40N4O2S/c1-35(2)27-13-11-25(12-14-27)33-31(39)34-26-16-17-32(24-10-15-28(37-3)29(20-24)38-4)18-19-36(30(32)21-26)22-23-8-6-5-7-9-23/h5-15,20,26,30H,16-19,21-22H2,1-4H3,(H2,33,34,39)
• InChIKey: IXKCMPZRJLHAIQ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 49.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.77
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(dimethylamino)phenyl]thiourea (CID 11354319) is 1-[1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(dimethylamino)phenyl]thiourea.

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

The canonical SMILES for 1-[1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(dimethylamino)phenyl]thiourea is COc1ccc(C23CCC(NC(=S)Nc4ccc(N(C)C)cc4)CC2N(Cc2ccccc2)CC3)cc1OC.

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

The InChIKey is IXKCMPZRJLHAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O2S/c1-35(2)27-13-11-25(12-14-27)33-31(39)34-26-16-17-32(24-10-15-28(37-3)29(20-24)38-4)18-19-36(30(32)21-26)22-23-8-6-5-7-9-23/h5-15,20,26,30H,16-19,21-22H2,1-4H3,(H2,33,34,39).

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

1-[1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(dimethylamino)phenyl]thiourea has a molecular weight of 544.77 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(dimethylamino)phenyl]thiourea is sourced from PubChem (CID 11354319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).