1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-morpholin-4-ylethyl)thiourea

C30H42N4O3S — CID 11467926

About 1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-morpholin-4-ylethyl)thiourea

1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 11467926) has the molecular formula C30H42N4O3S and a molecular weight of 538.76 g/mol. Its IUPAC name is 1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

• Compound Name: 1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-morpholin-4-ylethyl)thiourea
• PubChem CID: 11467926
• Molecular Formula: C30H42N4O3S
• Molecular Weight: 538.76 g/mol
• Exact Mass: 538.30
• IUPAC Name: 1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-morpholin-4-ylethyl)thiourea
• SMILES: COc1ccc([C@@]23CC[C@@H](NC(=S)NCCN4CCOCC4)C[C@@H]2N(Cc2ccccc2)CC3)cc1OC
• InChI: InChI=1S/C30H42N4O3S/c1-35-26-9-8-24(20-27(26)36-2)30-11-10-25(32-29(38)31-13-15-33-16-18-37-19-17-33)21-28(30)34(14-12-30)22-23-6-4-3-5-7-23/h3-9,20,25,28H,10-19,21-22H2,1-2H3,(H2,31,32,38)/t25-,28+,30+/m1/s1
• InChIKey: NVGVUUOCGFCJOV-YRGIIOSFSA-N
• XLogP: 3.56
• TPSA: 58.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.76
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-morpholin-4-ylethyl)thiourea (CID 11467926) is 1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-morpholin-4-ylethyl)thiourea.

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

The canonical SMILES for 1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-morpholin-4-ylethyl)thiourea is COc1ccc([C@@]23CC[C@@H](NC(=S)NCCN4CCOCC4)C[C@@H]2N(Cc2ccccc2)CC3)cc1OC.

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

The InChIKey is NVGVUUOCGFCJOV-YRGIIOSFSA-N. The full InChI is InChI=1S/C30H42N4O3S/c1-35-26-9-8-24(20-27(26)36-2)30-11-10-25(32-29(38)31-13-15-33-16-18-37-19-17-33)21-28(30)34(14-12-30)22-23-6-4-3-5-7-23/h3-9,20,25,28H,10-19,21-22H2,1-2H3,(H2,31,32,38)/t25-,28+,30+/m1/s1.

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

1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 538.76 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 11467926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).