3,5-dichloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-4-methoxybenzamide

C21H18Cl2N2O4S — CID 28688126

About 3,5-dichloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-4-methoxybenzamide

3,5-dichloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-4-methoxybenzamide (PubChem CID 28688126) has the molecular formula C21H18Cl2N2O4S and a molecular weight of 465.36 g/mol. Its IUPAC name is 3,5-dichloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-4-methoxybenzamide
• PubChem CID: 28688126
• Molecular Formula: C21H18Cl2N2O4S
• Molecular Weight: 465.36 g/mol
• Exact Mass: 464.04
• IUPAC Name: 3,5-dichloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-4-methoxybenzamide
• SMILES: COc1c(Cl)cc(C(=O)NC(=S)Nc2cc(-c3ccc(CO)o3)ccc2C)cc1Cl
• InChI: InChI=1S/C21H18Cl2N2O4S/c1-11-3-4-12(18-6-5-14(10-26)29-18)9-17(11)24-21(30)25-20(27)13-7-15(22)19(28-2)16(23)8-13/h3-9,26H,10H2,1-2H3,(H2,24,25,27,30)
• InChIKey: HFVFISUIGHBYHT-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 83.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.36
LogP ≤ 5	5.19
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 3,5-dichloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-4-methoxybenzamide?

The IUPAC name of 3,5-dichloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-4-methoxybenzamide (CID 28688126) is 3,5-dichloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-4-methoxybenzamide.

What is the SMILES notation for 3,5-dichloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-4-methoxybenzamide?

The canonical SMILES for 3,5-dichloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-4-methoxybenzamide is COc1c(Cl)cc(C(=O)NC(=S)Nc2cc(-c3ccc(CO)o3)ccc2C)cc1Cl.

What is the InChIKey of 3,5-dichloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-4-methoxybenzamide?

The InChIKey is HFVFISUIGHBYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O4S/c1-11-3-4-12(18-6-5-14(10-26)29-18)9-17(11)24-21(30)25-20(27)13-7-15(22)19(28-2)16(23)8-13/h3-9,26H,10H2,1-2H3,(H2,24,25,27,30).

What are the key properties of 3,5-dichloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-4-methoxybenzamide?

3,5-dichloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-4-methoxybenzamide has a molecular weight of 465.36 g/mol, XLogP of 5.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 28688126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).