(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]prop-2-enamide

C20H16Cl2N4O2S — CID 17103606

About (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]prop-2-enamide

(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]prop-2-enamide (PubChem CID 17103606) has the molecular formula C20H16Cl2N4O2S and a molecular weight of 447.35 g/mol. Its IUPAC name is (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]prop-2-enamide
• PubChem CID: 17103606
• Molecular Formula: C20H16Cl2N4O2S
• Molecular Weight: 447.35 g/mol
• Exact Mass: 446.04
• IUPAC Name: (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]prop-2-enamide
• SMILES: Cc1cc(C)nc(NC(=S)NC(=O)/C=C/c2ccc(-c3cccc(Cl)c3Cl)o2)n1
• InChI: InChI=1S/C20H16Cl2N4O2S/c1-11-10-12(2)24-19(23-11)26-20(29)25-17(27)9-7-13-6-8-16(28-13)14-4-3-5-15(21)18(14)22/h3-10H,1-2H3,(H2,23,24,25,26,27,29)/b9-7+
• InChIKey: QBNRNGLSSJMHGA-VQHVLOKHSA-N
• XLogP: 5.19
• TPSA: 80.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.35
LogP ≤ 5	5.19
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 (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]prop-2-enamide (CID 17103606) is (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]prop-2-enamide?

The canonical SMILES for (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]prop-2-enamide is Cc1cc(C)nc(NC(=S)NC(=O)/C=C/c2ccc(-c3cccc(Cl)c3Cl)o2)n1.

What is the InChIKey of (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]prop-2-enamide?

The InChIKey is QBNRNGLSSJMHGA-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H16Cl2N4O2S/c1-11-10-12(2)24-19(23-11)26-20(29)25-17(27)9-7-13-6-8-16(28-13)14-4-3-5-15(21)18(14)22/h3-10H,1-2H3,(H2,23,24,25,26,27,29)/b9-7+.

What are the key properties of (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]prop-2-enamide?

(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]prop-2-enamide has a molecular weight of 447.35 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17103606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).