acetonitrile;3-(2,6-dichlorophenyl)-5-methyl-N-[(methyl-oxo-phenyl-lambda6-sulfanylidene)carbamothioyl]-1,2-oxazole-4-carboxamide

C21H18Cl2N4O3S2 — CID 2820825

About acetonitrile;3-(2,6-dichlorophenyl)-5-methyl-N-[(methyl-oxo-phenyl-lambda6-sulfanylidene)carbamothioyl]-1,2-oxazole-4-carboxamide

acetonitrile;3-(2,6-dichlorophenyl)-5-methyl-N-[(methyl-oxo-phenyl-lambda6-sulfanylidene)carbamothioyl]-1,2-oxazole-4-carboxamide (PubChem CID 2820825) has the molecular formula C21H18Cl2N4O3S2 and a molecular weight of 509.44 g/mol. Its IUPAC name is acetonitrile;3-(2,6-dichlorophenyl)-5-methyl-N-[(methyl-oxo-phenyl-lambda6-sulfanylidene)carbamothioyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: acetonitrile;3-(2,6-dichlorophenyl)-5-methyl-N-[(methyl-oxo-phenyl-lambda6-sulfanylidene)carbamothioyl]-1,2-oxazole-4-carboxamide
• PubChem CID: 2820825
• Molecular Formula: C21H18Cl2N4O3S2
• Molecular Weight: 509.44 g/mol
• Exact Mass: 508.02
• IUPAC Name: acetonitrile;3-(2,6-dichlorophenyl)-5-methyl-N-[(methyl-oxo-phenyl-lambda6-sulfanylidene)carbamothioyl]-1,2-oxazole-4-carboxamide
• SMILES: CC#N.Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC(=S)N=S(C)(=O)c1ccccc1
• InChI: InChI=1S/C19H15Cl2N3O3S2.C2H3N/c1-11-15(17(23-27-11)16-13(20)9-6-10-14(16)21)18(25)22-19(28)24-29(2,26)12-7-4-3-5-8-12;1-2-3/h3-10H,1-2H3,(H,22,25,28);1H3
• InChIKey: NQFCLGTXWLGQDG-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 108.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.44
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetonitrile;3-(2,6-dichlorophenyl)-5-methyl-N-[(methyl-oxo-phenyl-lambda6-sulfanylidene)carbamothioyl]-1,2-oxazole-4-carboxamide?

The IUPAC name of acetonitrile;3-(2,6-dichlorophenyl)-5-methyl-N-[(methyl-oxo-phenyl-lambda6-sulfanylidene)carbamothioyl]-1,2-oxazole-4-carboxamide (CID 2820825) is acetonitrile;3-(2,6-dichlorophenyl)-5-methyl-N-[(methyl-oxo-phenyl-lambda6-sulfanylidene)carbamothioyl]-1,2-oxazole-4-carboxamide.

What is the SMILES notation for acetonitrile;3-(2,6-dichlorophenyl)-5-methyl-N-[(methyl-oxo-phenyl-lambda6-sulfanylidene)carbamothioyl]-1,2-oxazole-4-carboxamide?

The canonical SMILES for acetonitrile;3-(2,6-dichlorophenyl)-5-methyl-N-[(methyl-oxo-phenyl-lambda6-sulfanylidene)carbamothioyl]-1,2-oxazole-4-carboxamide is CC#N.Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC(=S)N=S(C)(=O)c1ccccc1.

What is the InChIKey of acetonitrile;3-(2,6-dichlorophenyl)-5-methyl-N-[(methyl-oxo-phenyl-lambda6-sulfanylidene)carbamothioyl]-1,2-oxazole-4-carboxamide?

The InChIKey is NQFCLGTXWLGQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N3O3S2.C2H3N/c1-11-15(17(23-27-11)16-13(20)9-6-10-14(16)21)18(25)22-19(28)24-29(2,26)12-7-4-3-5-8-12;1-2-3/h3-10H,1-2H3,(H,22,25,28);1H3.

What are the key properties of acetonitrile;3-(2,6-dichlorophenyl)-5-methyl-N-[(methyl-oxo-phenyl-lambda6-sulfanylidene)carbamothioyl]-1,2-oxazole-4-carboxamide?

acetonitrile;3-(2,6-dichlorophenyl)-5-methyl-N-[(methyl-oxo-phenyl-lambda6-sulfanylidene)carbamothioyl]-1,2-oxazole-4-carboxamide has a molecular weight of 509.44 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;3-(2,6-dichlorophenyl)-5-methyl-N-[(methyl-oxo-phenyl-lambda6-sulfanylidene)carbamothioyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 2820825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).