4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]benzamide

C19H20Cl3N3OS — CID 1380061

About 4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]benzamide

4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 1380061) has the molecular formula C19H20Cl3N3OS and a molecular weight of 444.82 g/mol. Its IUPAC name is 4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]benzamide
• PubChem CID: 1380061
• Molecular Formula: C19H20Cl3N3OS
• Molecular Weight: 444.82 g/mol
• Exact Mass: 443.04
• IUPAC Name: 4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]benzamide
• SMILES: Cc1ccc(C(=O)N[C@H](NC(=S)Nc2cc(C)ccc2C)C(Cl)(Cl)Cl)cc1
• InChI: InChI=1S/C19H20Cl3N3OS/c1-11-5-8-14(9-6-11)16(26)24-17(19(20,21)22)25-18(27)23-15-10-12(2)4-7-13(15)3/h4-10,17H,1-3H3,(H,24,26)(H2,23,25,27)/t17-/m1/s1
• InChIKey: GXNMOXXFEVZQDY-QGZVFWFLSA-N
• XLogP: 5.02
• TPSA: 53.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.82
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]benzamide?

The IUPAC name of 4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]benzamide (CID 1380061) is 4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]benzamide.

What is the SMILES notation for 4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]benzamide?

The canonical SMILES for 4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]benzamide is Cc1ccc(C(=O)N[C@H](NC(=S)Nc2cc(C)ccc2C)C(Cl)(Cl)Cl)cc1.

What is the InChIKey of 4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]benzamide?

The InChIKey is GXNMOXXFEVZQDY-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H20Cl3N3OS/c1-11-5-8-14(9-6-11)16(26)24-17(19(20,21)22)25-18(27)23-15-10-12(2)4-7-13(15)3/h4-10,17H,1-3H3,(H,24,26)(H2,23,25,27)/t17-/m1/s1.

What are the key properties of 4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]benzamide?

4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 444.82 g/mol, XLogP of 5.02, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 1380061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).