3-iodo-N-[(1R)-2,2,2-trichloro-1-[(2,4,6-trichlorophenyl)carbamothioylamino]ethyl]benzamide

C16H10Cl6IN3OS — CID 99650121

About 3-iodo-N-[(1R)-2,2,2-trichloro-1-[(2,4,6-trichlorophenyl)carbamothioylamino]ethyl]benzamide

3-iodo-N-[(1R)-2,2,2-trichloro-1-[(2,4,6-trichlorophenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 99650121) has the molecular formula C16H10Cl6IN3OS and a molecular weight of 631.97 g/mol. Its IUPAC name is 3-iodo-N-[(1R)-2,2,2-trichloro-1-[(2,4,6-trichlorophenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-iodo-N-[(1R)-2,2,2-trichloro-1-[(2,4,6-trichlorophenyl)carbamothioylamino]ethyl]benzamide
• PubChem CID: 99650121
• Molecular Formula: C16H10Cl6IN3OS
• Molecular Weight: 631.97 g/mol
• Exact Mass: 628.77
• IUPAC Name: 3-iodo-N-[(1R)-2,2,2-trichloro-1-[(2,4,6-trichlorophenyl)carbamothioylamino]ethyl]benzamide
• SMILES: O=C(N[C@H](NC(=S)Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl)c1cccc(I)c1
• InChI: InChI=1S/C16H10Cl6IN3OS/c17-8-5-10(18)12(11(19)6-8)24-15(28)26-14(16(20,21)22)25-13(27)7-2-1-3-9(23)4-7/h1-6,14H,(H,25,27)(H2,24,26,28)/t14-/m1/s1
• InChIKey: PTDOBWIKBUCSGW-CQSZACIVSA-N
• XLogP: 6.66
• TPSA: 53.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.97
LogP ≤ 5	6.66
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'}

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-[(1R)-2,2,2-trichloro-1-[(2,4,6-trichlorophenyl)carbamothioylamino]ethyl]benzamide?

The IUPAC name of 3-iodo-N-[(1R)-2,2,2-trichloro-1-[(2,4,6-trichlorophenyl)carbamothioylamino]ethyl]benzamide (CID 99650121) is 3-iodo-N-[(1R)-2,2,2-trichloro-1-[(2,4,6-trichlorophenyl)carbamothioylamino]ethyl]benzamide.

What is the SMILES notation for 3-iodo-N-[(1R)-2,2,2-trichloro-1-[(2,4,6-trichlorophenyl)carbamothioylamino]ethyl]benzamide?

The canonical SMILES for 3-iodo-N-[(1R)-2,2,2-trichloro-1-[(2,4,6-trichlorophenyl)carbamothioylamino]ethyl]benzamide is O=C(N[C@H](NC(=S)Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl)c1cccc(I)c1.

What is the InChIKey of 3-iodo-N-[(1R)-2,2,2-trichloro-1-[(2,4,6-trichlorophenyl)carbamothioylamino]ethyl]benzamide?

The InChIKey is PTDOBWIKBUCSGW-CQSZACIVSA-N. The full InChI is InChI=1S/C16H10Cl6IN3OS/c17-8-5-10(18)12(11(19)6-8)24-15(28)26-14(16(20,21)22)25-13(27)7-2-1-3-9(23)4-7/h1-6,14H,(H,25,27)(H2,24,26,28)/t14-/m1/s1.

What are the key properties of 3-iodo-N-[(1R)-2,2,2-trichloro-1-[(2,4,6-trichlorophenyl)carbamothioylamino]ethyl]benzamide?

3-iodo-N-[(1R)-2,2,2-trichloro-1-[(2,4,6-trichlorophenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 631.97 g/mol, XLogP of 6.66, 4 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-[(2,4,6-trichlorophenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 99650121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).