N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide

C22H18Cl2N2O4S — CID 5213145

About N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide

N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 5213145) has the molecular formula C22H18Cl2N2O4S and a molecular weight of 477.37 g/mol. Its IUPAC name is N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 5213145
• Molecular Formula: C22H18Cl2N2O4S
• Molecular Weight: 477.37 g/mol
• Exact Mass: 476.04
• IUPAC Name: N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
• SMILES: COc1cc(NC(=S)NC(=O)C=Cc2ccc(-c3ccc(Cl)cc3)o2)c(OC)cc1Cl
• InChI: InChI=1S/C22H18Cl2N2O4S/c1-28-19-12-17(20(29-2)11-16(19)24)25-22(31)26-21(27)10-8-15-7-9-18(30-15)13-3-5-14(23)6-4-13/h3-12H,1-2H3,(H2,25,26,27,31)
• InChIKey: MGESOTMPMVXTJB-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 72.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.37
LogP ≤ 5	5.80
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-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide (CID 5213145) is N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide.

What is the SMILES notation for N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?

The canonical SMILES for N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide is COc1cc(NC(=S)NC(=O)C=Cc2ccc(-c3ccc(Cl)cc3)o2)c(OC)cc1Cl.

What is the InChIKey of N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?

The InChIKey is MGESOTMPMVXTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O4S/c1-28-19-12-17(20(29-2)11-16(19)24)25-22(31)26-21(27)10-8-15-7-9-18(30-15)13-3-5-14(23)6-4-13/h3-12H,1-2H3,(H2,25,26,27,31).

What are the key properties of N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?

N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 477.37 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 5213145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).