2-bromo-4-(2-methylbutan-2-yloxy)benzenecarbothioamide

C₁₂H₁₆BrNOS — CID 107278327

About 2-bromo-4-(2-methylbutan-2-yloxy)benzenecarbothioamide

2-bromo-4-(2-methylbutan-2-yloxy)benzenecarbothioamide (PubChem CID 107278327) has the molecular formula C₁₂H₁₆BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is 2-bromo-4-(2-methylbutan-2-yloxy)benzenecarbothioamide.

Molecular Properties

• Compound Name: 2-bromo-4-(2-methylbutan-2-yloxy)benzenecarbothioamide
• PubChem CID: 107278327
• Molecular Formula: C₁₂H₁₆BrNOS
• Molecular Weight: 302.24 g/mol
• Exact Mass: 301.01
• IUPAC Name: 2-bromo-4-(2-methylbutan-2-yloxy)benzenecarbothioamide
• SMILES: CCC(C)(C)Oc1ccc(C(N)=S)c(Br)c1
• InChI: InChI=1S/C12H16BrNOS/c1-4-12(2,3)15-8-5-6-9(11(14)16)10(13)7-8/h5-7H,4H2,1-3H3,(H2,14,16)
• InChIKey: MHRWVEBEAIAWMZ-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 35.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	302.24
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-methylbutan-2-yloxy)benzenecarbothioamide?

The IUPAC name of 2-bromo-4-(2-methylbutan-2-yloxy)benzenecarbothioamide (CID 107278327) is 2-bromo-4-(2-methylbutan-2-yloxy)benzenecarbothioamide.

What is the SMILES notation for 2-bromo-4-(2-methylbutan-2-yloxy)benzenecarbothioamide?

The canonical SMILES for 2-bromo-4-(2-methylbutan-2-yloxy)benzenecarbothioamide is CCC(C)(C)Oc1ccc(C(N)=S)c(Br)c1.

What is the InChIKey of 2-bromo-4-(2-methylbutan-2-yloxy)benzenecarbothioamide?

The InChIKey is MHRWVEBEAIAWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c1-4-12(2,3)15-8-5-6-9(11(14)16)10(13)7-8/h5-7H,4H2,1-3H3,(H2,14,16).

What are the key properties of 2-bromo-4-(2-methylbutan-2-yloxy)benzenecarbothioamide?

2-bromo-4-(2-methylbutan-2-yloxy)benzenecarbothioamide has a molecular weight of 302.24 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-(2-methylbutan-2-yloxy)benzenecarbothioamide is sourced from PubChem (CID 107278327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 107278327 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.