3-methyl-N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]benzamide

C22H22Cl3N5O2S — CID 1132266

About 3-methyl-N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]benzamide

3-methyl-N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]benzamide (PubChem CID 1132266) has the molecular formula C22H22Cl3N5O2S and a molecular weight of 526.88 g/mol. Its IUPAC name is 3-methyl-N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-methyl-N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]benzamide
• PubChem CID: 1132266
• Molecular Formula: C22H22Cl3N5O2S
• Molecular Weight: 526.88 g/mol
• Exact Mass: 525.06
• IUPAC Name: 3-methyl-N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]benzamide
• SMILES: Cc1cccc(C(=O)N[C@@H](NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)C(Cl)(Cl)Cl)c1
• InChI: InChI=1S/C22H22Cl3N5O2S/c1-13-8-7-9-15(12-13)18(31)27-20(22(23,24)25)28-21(33)26-17-14(2)29(3)30(19(17)32)16-10-5-4-6-11-16/h4-12,20H,1-3H3,(H,27,31)(H2,26,28,33)/t20-/m0/s1
• InChIKey: PDXMGXIPSHFHHG-FQEVSTJZSA-N
• XLogP: 4.21
• TPSA: 80.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.88
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 3-methyl-N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]benzamide?

The IUPAC name of 3-methyl-N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]benzamide (CID 1132266) is 3-methyl-N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]benzamide.

What is the SMILES notation for 3-methyl-N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]benzamide?

The canonical SMILES for 3-methyl-N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]benzamide is Cc1cccc(C(=O)N[C@@H](NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)C(Cl)(Cl)Cl)c1.

What is the InChIKey of 3-methyl-N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]benzamide?

The InChIKey is PDXMGXIPSHFHHG-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22Cl3N5O2S/c1-13-8-7-9-15(12-13)18(31)27-20(22(23,24)25)28-21(33)26-17-14(2)29(3)30(19(17)32)16-10-5-4-6-11-16/h4-12,20H,1-3H3,(H,27,31)(H2,26,28,33)/t20-/m0/s1.

What are the key properties of 3-methyl-N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]benzamide?

3-methyl-N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]benzamide has a molecular weight of 526.88 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 1132266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).