5-bromo-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide

C21H18BrClN2O4S — CID 28688459

About 5-bromo-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide

5-bromo-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide (PubChem CID 28688459) has the molecular formula C21H18BrClN2O4S and a molecular weight of 509.81 g/mol. Its IUPAC name is 5-bromo-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide.

Molecular Properties

• Compound Name: 5-bromo-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
• PubChem CID: 28688459
• Molecular Formula: C21H18BrClN2O4S
• Molecular Weight: 509.81 g/mol
• Exact Mass: 507.99
• IUPAC Name: 5-bromo-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
• SMILES: COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cc(-c2ccc(CO)o2)ccc1Cl
• InChI: InChI=1S/C21H18BrClN2O4S/c1-11-7-13(22)9-15(19(11)28-2)20(27)25-21(30)24-17-8-12(3-5-16(17)23)18-6-4-14(10-26)29-18/h3-9,26H,10H2,1-2H3,(H2,24,25,27,30)
• InChIKey: VADWWEHTKWUJBQ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 83.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.81
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide?

The IUPAC name of 5-bromo-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide (CID 28688459) is 5-bromo-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide.

What is the SMILES notation for 5-bromo-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide?

The canonical SMILES for 5-bromo-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide is COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cc(-c2ccc(CO)o2)ccc1Cl.

What is the InChIKey of 5-bromo-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide?

The InChIKey is VADWWEHTKWUJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClN2O4S/c1-11-7-13(22)9-15(19(11)28-2)20(27)25-21(30)24-17-8-12(3-5-16(17)23)18-6-4-14(10-26)29-18/h3-9,26H,10H2,1-2H3,(H2,24,25,27,30).

What are the key properties of 5-bromo-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide?

5-bromo-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide has a molecular weight of 509.81 g/mol, XLogP of 5.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 28688459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).