N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide

C22H21ClN2O4S — CID 28688010

About N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide

N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 28688010) has the molecular formula C22H21ClN2O4S and a molecular weight of 444.94 g/mol. Its IUPAC name is N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
• PubChem CID: 28688010
• Molecular Formula: C22H21ClN2O4S
• Molecular Weight: 444.94 g/mol
• Exact Mass: 444.09
• IUPAC Name: N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
• SMILES: CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)c(Cl)c2)cc1
• InChI: InChI=1S/C22H21ClN2O4S/c1-13(2)28-16-6-3-14(4-7-16)21(27)25-22(30)24-15-5-9-18(19(23)11-15)20-10-8-17(12-26)29-20/h3-11,13,26H,12H2,1-2H3,(H2,24,25,27,30)
• InChIKey: VLLWXWBUZPBADR-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 83.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.94
LogP ≤ 5	5.01
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 N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?

The IUPAC name of N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (CID 28688010) is N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide.

What is the SMILES notation for N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?

The canonical SMILES for N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)c(Cl)c2)cc1.

What is the InChIKey of N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?

The InChIKey is VLLWXWBUZPBADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4S/c1-13(2)28-16-6-3-14(4-7-16)21(27)25-22(30)24-15-5-9-18(19(23)11-15)20-10-8-17(12-26)29-20/h3-11,13,26H,12H2,1-2H3,(H2,24,25,27,30).

What are the key properties of N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?

N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide has a molecular weight of 444.94 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 28688010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).