1-benzyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea

C29H32N4OS — CID 3907140

About 1-benzyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea

1-benzyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea (PubChem CID 3907140) has the molecular formula C29H32N4OS and a molecular weight of 484.67 g/mol. Its IUPAC name is 1-benzyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea.

Molecular Properties

• Compound Name: 1-benzyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea
• PubChem CID: 3907140
• Molecular Formula: C29H32N4OS
• Molecular Weight: 484.67 g/mol
• Exact Mass: 484.23
• IUPAC Name: 1-benzyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea
• SMILES: Cc1ccc(C(C)C)c(OCCn2cc(C=NNC(=S)NCc3ccccc3)c3ccccc32)c1
• InChI: InChI=1S/C29H32N4OS/c1-21(2)25-14-13-22(3)17-28(25)34-16-15-33-20-24(26-11-7-8-12-27(26)33)19-31-32-29(35)30-18-23-9-5-4-6-10-23/h4-14,17,19-21H,15-16,18H2,1-3H3,(H2,30,32,35)
• InChIKey: ULPASKBSTPBULC-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 50.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.67
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea?

The IUPAC name of 1-benzyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea (CID 3907140) is 1-benzyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea.

What is the SMILES notation for 1-benzyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea?

The canonical SMILES for 1-benzyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea is Cc1ccc(C(C)C)c(OCCn2cc(C=NNC(=S)NCc3ccccc3)c3ccccc32)c1.

What is the InChIKey of 1-benzyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea?

The InChIKey is ULPASKBSTPBULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4OS/c1-21(2)25-14-13-22(3)17-28(25)34-16-15-33-20-24(26-11-7-8-12-27(26)33)19-31-32-29(35)30-18-23-9-5-4-6-10-23/h4-14,17,19-21H,15-16,18H2,1-3H3,(H2,30,32,35).

What are the key properties of 1-benzyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea?

1-benzyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea has a molecular weight of 484.67 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea is sourced from PubChem (CID 3907140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).