1-[(E)-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea

C₂₀H₂₄BrN₃OS — CID 110340920

About 1-[(E)-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea

1-[(E)-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea (PubChem CID 110340920) has the molecular formula C₂₀H₂₄BrN₃OS and a molecular weight of 434.40 g/mol. Its IUPAC name is 1-[(E)-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea.

Molecular Properties

• Compound Name: 1-[(E)-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
• PubChem CID: 110340920
• Molecular Formula: C₂₀H₂₄BrN₃OS
• Molecular Weight: 434.40 g/mol
• Exact Mass: 433.08
• IUPAC Name: 1-[(E)-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
• SMILES: CNC(=S)N/N=C/c1cc(Br)ccc1OCc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C20H24BrN3OS/c1-20(2,3)16-7-5-14(6-8-16)13-25-18-10-9-17(21)11-15(18)12-23-24-19(26)22-4/h5-12H,13H2,1-4H3,(H2,22,24,26)/b23-12+
• InChIKey: LKWKVLQYTANMIL-FSJBWODESA-N
• XLogP: 4.75
• TPSA: 45.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.40
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[(E)-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea?

The IUPAC name of 1-[(E)-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea (CID 110340920) is 1-[(E)-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea.

What is the SMILES notation for 1-[(E)-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea?

The canonical SMILES for 1-[(E)-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea is CNC(=S)N/N=C/c1cc(Br)ccc1OCc1ccc(C(C)(C)C)cc1.

What is the InChIKey of 1-[(E)-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea?

The InChIKey is LKWKVLQYTANMIL-FSJBWODESA-N. The full InChI is InChI=1S/C20H24BrN3OS/c1-20(2,3)16-7-5-14(6-8-16)13-25-18-10-9-17(21)11-15(18)12-23-24-19(26)22-4/h5-12H,13H2,1-4H3,(H2,22,24,26)/b23-12+.

What are the key properties of 1-[(E)-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea?

1-[(E)-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea has a molecular weight of 434.40 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea is sourced from PubChem (CID 110340920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 110340920 — identifiers, structure, computed properties (public domain)

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