N-[(4-tert-butylphenyl)carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide

C24H22Cl2N2O2S — CID 4264015

About N-[(4-tert-butylphenyl)carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide

N-[(4-tert-butylphenyl)carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 4264015) has the molecular formula C24H22Cl2N2O2S and a molecular weight of 473.43 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(4-tert-butylphenyl)carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 4264015
• Molecular Formula: C24H22Cl2N2O2S
• Molecular Weight: 473.43 g/mol
• Exact Mass: 472.08
• IUPAC Name: N-[(4-tert-butylphenyl)carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
• SMILES: CC(C)(C)c1ccc(NC(=S)NC(=O)C=Cc2ccc(-c3cccc(Cl)c3Cl)o2)cc1
• InChI: InChI=1S/C24H22Cl2N2O2S/c1-24(2,3)15-7-9-16(10-8-15)27-23(31)28-21(29)14-12-17-11-13-20(30-17)18-5-4-6-19(25)22(18)26/h4-14H,1-3H3,(H2,27,28,29,31)
• InChIKey: GZLKRUMMSMOXAO-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 54.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.43
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-tert-butylphenyl)carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of N-[(4-tert-butylphenyl)carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 4264015) is N-[(4-tert-butylphenyl)carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide.

What is the SMILES notation for N-[(4-tert-butylphenyl)carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide?

The canonical SMILES for N-[(4-tert-butylphenyl)carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide is CC(C)(C)c1ccc(NC(=S)NC(=O)C=Cc2ccc(-c3cccc(Cl)c3Cl)o2)cc1.

What is the InChIKey of N-[(4-tert-butylphenyl)carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide?

The InChIKey is GZLKRUMMSMOXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2O2S/c1-24(2,3)15-7-9-16(10-8-15)27-23(31)28-21(29)14-12-17-11-13-20(30-17)18-5-4-6-19(25)22(18)26/h4-14H,1-3H3,(H2,27,28,29,31).

What are the key properties of N-[(4-tert-butylphenyl)carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide?

N-[(4-tert-butylphenyl)carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 473.43 g/mol, XLogP of 7.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-tert-butylphenyl)carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 4264015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).