3-iodo-N-[(1R)-2,2,2-trichloro-1-[(4-tritylphenyl)carbamothioylamino]ethyl]benzamide

C35H27Cl3IN3OS — CID 99692082

About 3-iodo-N-[(1R)-2,2,2-trichloro-1-[(4-tritylphenyl)carbamothioylamino]ethyl]benzamide

3-iodo-N-[(1R)-2,2,2-trichloro-1-[(4-tritylphenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 99692082) has the molecular formula C35H27Cl3IN3OS and a molecular weight of 770.95 g/mol. Its IUPAC name is 3-iodo-N-[(1R)-2,2,2-trichloro-1-[(4-tritylphenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-iodo-N-[(1R)-2,2,2-trichloro-1-[(4-tritylphenyl)carbamothioylamino]ethyl]benzamide
• PubChem CID: 99692082
• Molecular Formula: C35H27Cl3IN3OS
• Molecular Weight: 770.95 g/mol
• Exact Mass: 769.00
• IUPAC Name: 3-iodo-N-[(1R)-2,2,2-trichloro-1-[(4-tritylphenyl)carbamothioylamino]ethyl]benzamide
• SMILES: O=C(N[C@H](NC(=S)Nc1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)C(Cl)(Cl)Cl)c1cccc(I)c1
• InChI: InChI=1S/C35H27Cl3IN3OS/c36-35(37,38)32(41-31(43)24-11-10-18-29(39)23-24)42-33(44)40-30-21-19-28(20-22-30)34(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-23,32H,(H,41,43)(H2,40,42,44)/t32-/m1/s1
• InChIKey: HWWQSCIEWXDARR-JGCGQSQUSA-N
• XLogP: 9.09
• TPSA: 53.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.95
LogP ≤ 5	9.09
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': 'iodine', '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 3-iodo-N-[(1R)-2,2,2-trichloro-1-[(4-tritylphenyl)carbamothioylamino]ethyl]benzamide?

The IUPAC name of 3-iodo-N-[(1R)-2,2,2-trichloro-1-[(4-tritylphenyl)carbamothioylamino]ethyl]benzamide (CID 99692082) is 3-iodo-N-[(1R)-2,2,2-trichloro-1-[(4-tritylphenyl)carbamothioylamino]ethyl]benzamide.

What is the SMILES notation for 3-iodo-N-[(1R)-2,2,2-trichloro-1-[(4-tritylphenyl)carbamothioylamino]ethyl]benzamide?

The canonical SMILES for 3-iodo-N-[(1R)-2,2,2-trichloro-1-[(4-tritylphenyl)carbamothioylamino]ethyl]benzamide is O=C(N[C@H](NC(=S)Nc1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)C(Cl)(Cl)Cl)c1cccc(I)c1.

What is the InChIKey of 3-iodo-N-[(1R)-2,2,2-trichloro-1-[(4-tritylphenyl)carbamothioylamino]ethyl]benzamide?

The InChIKey is HWWQSCIEWXDARR-JGCGQSQUSA-N. The full InChI is InChI=1S/C35H27Cl3IN3OS/c36-35(37,38)32(41-31(43)24-11-10-18-29(39)23-24)42-33(44)40-30-21-19-28(20-22-30)34(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-23,32H,(H,41,43)(H2,40,42,44)/t32-/m1/s1.

What are the key properties of 3-iodo-N-[(1R)-2,2,2-trichloro-1-[(4-tritylphenyl)carbamothioylamino]ethyl]benzamide?

3-iodo-N-[(1R)-2,2,2-trichloro-1-[(4-tritylphenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 770.95 g/mol, XLogP of 9.09, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-iodo-N-[(1R)-2,2,2-trichloro-1-[(4-tritylphenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 99692082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).