2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(4-tritylphenyl)carbamothioylamino]ethyl]acetamide

C36H30Cl3N3OS — CID 99662544

About 2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(4-tritylphenyl)carbamothioylamino]ethyl]acetamide

2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(4-tritylphenyl)carbamothioylamino]ethyl]acetamide (PubChem CID 99662544) has the molecular formula C36H30Cl3N3OS and a molecular weight of 659.08 g/mol. Its IUPAC name is 2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(4-tritylphenyl)carbamothioylamino]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(4-tritylphenyl)carbamothioylamino]ethyl]acetamide
• PubChem CID: 99662544
• Molecular Formula: C36H30Cl3N3OS
• Molecular Weight: 659.08 g/mol
• Exact Mass: 657.12
• IUPAC Name: 2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(4-tritylphenyl)carbamothioylamino]ethyl]acetamide
• SMILES: O=C(Cc1ccccc1)N[C@H](NC(=S)Nc1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C36H30Cl3N3OS/c37-36(38,39)33(41-32(43)25-26-13-5-1-6-14-26)42-34(44)40-31-23-21-30(22-24-31)35(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-24,33H,25H2,(H,41,43)(H2,40,42,44)/t33-/m1/s1
• InChIKey: CNZZKFCQWUCHCT-MGBGTMOVSA-N
• XLogP: 8.41
• TPSA: 53.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.08
LogP ≤ 5	8.41
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(4-tritylphenyl)carbamothioylamino]ethyl]acetamide?

The IUPAC name of 2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(4-tritylphenyl)carbamothioylamino]ethyl]acetamide (CID 99662544) is 2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(4-tritylphenyl)carbamothioylamino]ethyl]acetamide.

What is the SMILES notation for 2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(4-tritylphenyl)carbamothioylamino]ethyl]acetamide?

The canonical SMILES for 2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(4-tritylphenyl)carbamothioylamino]ethyl]acetamide is O=C(Cc1ccccc1)N[C@H](NC(=S)Nc1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)C(Cl)(Cl)Cl.

What is the InChIKey of 2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(4-tritylphenyl)carbamothioylamino]ethyl]acetamide?

The InChIKey is CNZZKFCQWUCHCT-MGBGTMOVSA-N. The full InChI is InChI=1S/C36H30Cl3N3OS/c37-36(38,39)33(41-32(43)25-26-13-5-1-6-14-26)42-34(44)40-31-23-21-30(22-24-31)35(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-24,33H,25H2,(H,41,43)(H2,40,42,44)/t33-/m1/s1.

What are the key properties of 2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(4-tritylphenyl)carbamothioylamino]ethyl]acetamide?

2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(4-tritylphenyl)carbamothioylamino]ethyl]acetamide has a molecular weight of 659.08 g/mol, XLogP of 8.41, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(4-tritylphenyl)carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 99662544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).