3-bromo-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide

C21H23BrClN3O4S — CID 17352455

About 3-bromo-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide

3-bromo-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide (PubChem CID 17352455) has the molecular formula C21H23BrClN3O4S and a molecular weight of 528.86 g/mol. Its IUPAC name is 3-bromo-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
• PubChem CID: 17352455
• Molecular Formula: C21H23BrClN3O4S
• Molecular Weight: 528.86 g/mol
• Exact Mass: 527.03
• IUPAC Name: 3-bromo-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
• SMILES: Cc1cc(OCC(=O)NNC(=S)NC(=O)c2ccc(OCC(C)C)c(Br)c2)ccc1Cl
• InChI: InChI=1S/C21H23BrClN3O4S/c1-12(2)10-30-18-7-4-14(9-16(18)22)20(28)24-21(31)26-25-19(27)11-29-15-5-6-17(23)13(3)8-15/h4-9,12H,10-11H2,1-3H3,(H,25,27)(H2,24,26,28,31)
• InChIKey: JJSBLSYCYWPDNV-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.86
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 3-bromo-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide?

The IUPAC name of 3-bromo-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide (CID 17352455) is 3-bromo-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide.

What is the SMILES notation for 3-bromo-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide?

The canonical SMILES for 3-bromo-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide is Cc1cc(OCC(=O)NNC(=S)NC(=O)c2ccc(OCC(C)C)c(Br)c2)ccc1Cl.

What is the InChIKey of 3-bromo-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide?

The InChIKey is JJSBLSYCYWPDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrClN3O4S/c1-12(2)10-30-18-7-4-14(9-16(18)22)20(28)24-21(31)26-25-19(27)11-29-15-5-6-17(23)13(3)8-15/h4-9,12H,10-11H2,1-3H3,(H,25,27)(H2,24,26,28,31).

What are the key properties of 3-bromo-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide?

3-bromo-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide has a molecular weight of 528.86 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17352455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).