1-[(3aS,6S,7aR)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-cyclopentylthiourea

C29H39N3O2S — CID 91379519

About 1-[(3aS,6S,7aR)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-cyclopentylthiourea

1-[(3aS,6S,7aR)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-cyclopentylthiourea (PubChem CID 91379519) has the molecular formula C29H39N3O2S and a molecular weight of 493.72 g/mol. Its IUPAC name is 1-[(3aS,6S,7aR)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-cyclopentylthiourea.

Molecular Properties

• Compound Name: 1-[(3aS,6S,7aR)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-cyclopentylthiourea
• PubChem CID: 91379519
• Molecular Formula: C29H39N3O2S
• Molecular Weight: 493.72 g/mol
• Exact Mass: 493.28
• IUPAC Name: 1-[(3aS,6S,7aR)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-cyclopentylthiourea
• SMILES: COc1ccc([C@@]23CC[C@H](NC(=S)NC4CCCC4)C[C@H]2N(Cc2ccccc2)CC3)cc1OC
• InChI: InChI=1S/C29H39N3O2S/c1-33-25-13-12-22(18-26(25)34-2)29-15-14-24(31-28(35)30-23-10-6-7-11-23)19-27(29)32(17-16-29)20-21-8-4-3-5-9-21/h3-5,8-9,12-13,18,23-24,27H,6-7,10-11,14-17,19-20H2,1-2H3,(H2,30,31,35)/t24-,27+,29-/m0/s1
• InChIKey: IIXMKVYCKVRUQV-HWUUJZMBSA-N
• XLogP: 5.18
• TPSA: 45.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.72
LogP ≤ 5	5.18
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-[(3aS,6S,7aR)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-cyclopentylthiourea?

The IUPAC name of 1-[(3aS,6S,7aR)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-cyclopentylthiourea (CID 91379519) is 1-[(3aS,6S,7aR)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-cyclopentylthiourea.

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

The canonical SMILES for 1-[(3aS,6S,7aR)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-cyclopentylthiourea is COc1ccc([C@@]23CC[C@H](NC(=S)NC4CCCC4)C[C@H]2N(Cc2ccccc2)CC3)cc1OC.

What is the InChIKey of 1-[(3aS,6S,7aR)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-cyclopentylthiourea?

The InChIKey is IIXMKVYCKVRUQV-HWUUJZMBSA-N. The full InChI is InChI=1S/C29H39N3O2S/c1-33-25-13-12-22(18-26(25)34-2)29-15-14-24(31-28(35)30-23-10-6-7-11-23)19-27(29)32(17-16-29)20-21-8-4-3-5-9-21/h3-5,8-9,12-13,18,23-24,27H,6-7,10-11,14-17,19-20H2,1-2H3,(H2,30,31,35)/t24-,27+,29-/m0/s1.

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

1-[(3aS,6S,7aR)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-cyclopentylthiourea has a molecular weight of 493.72 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aS,6S,7aR)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-cyclopentylthiourea is sourced from PubChem (CID 91379519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).