N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-phenylprop-2-enamide

C20H16BrN3O2S2 — CID 3361890

About N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-phenylprop-2-enamide

N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 3361890) has the molecular formula C20H16BrN3O2S2 and a molecular weight of 474.41 g/mol. Its IUPAC name is N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-phenylprop-2-enamide
• PubChem CID: 3361890
• Molecular Formula: C20H16BrN3O2S2
• Molecular Weight: 474.41 g/mol
• Exact Mass: 472.99
• IUPAC Name: N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-phenylprop-2-enamide
• SMILES: COc1ccc(-c2csc(NC(=S)NC(=O)C=Cc3ccccc3)n2)cc1Br
• InChI: InChI=1S/C20H16BrN3O2S2/c1-26-17-9-8-14(11-15(17)21)16-12-28-20(22-16)24-19(27)23-18(25)10-7-13-5-3-2-4-6-13/h2-12H,1H3,(H2,22,23,24,25,27)
• InChIKey: OQXKPRYUDKNSLF-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.41
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-phenylprop-2-enamide?

The IUPAC name of N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-phenylprop-2-enamide (CID 3361890) is N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-phenylprop-2-enamide.

What is the SMILES notation for N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-phenylprop-2-enamide?

The canonical SMILES for N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-phenylprop-2-enamide is COc1ccc(-c2csc(NC(=S)NC(=O)C=Cc3ccccc3)n2)cc1Br.

What is the InChIKey of N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-phenylprop-2-enamide?

The InChIKey is OQXKPRYUDKNSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O2S2/c1-26-17-9-8-14(11-15(17)21)16-12-28-20(22-16)24-19(27)23-18(25)10-7-13-5-3-2-4-6-13/h2-12H,1H3,(H2,22,23,24,25,27).

What are the key properties of N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-phenylprop-2-enamide?

N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 474.41 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 3361890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).