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

C18H17Cl3IN3OS — CID 3302009

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

3-iodo-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 3302009) has the molecular formula C18H17Cl3IN3OS and a molecular weight of 556.68 g/mol. Its IUPAC name is 3-iodo-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-iodo-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
• PubChem CID: 3302009
• Molecular Formula: C18H17Cl3IN3OS
• Molecular Weight: 556.68 g/mol
• Exact Mass: 554.92
• IUPAC Name: 3-iodo-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
• SMILES: Cc1ccc(NC(=S)NC(NC(=O)c2cccc(I)c2)C(Cl)(Cl)Cl)c(C)c1
• InChI: InChI=1S/C18H17Cl3IN3OS/c1-10-6-7-14(11(2)8-10)23-17(27)25-16(18(19,20)21)24-15(26)12-4-3-5-13(22)9-12/h3-9,16H,1-2H3,(H,24,26)(H2,23,25,27)
• InChIKey: VBAGOPFUDWVVSI-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 53.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.68
LogP ≤ 5	5.32
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-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide?

The IUPAC name of 3-iodo-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide (CID 3302009) is 3-iodo-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide.

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

The canonical SMILES for 3-iodo-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide is Cc1ccc(NC(=S)NC(NC(=O)c2cccc(I)c2)C(Cl)(Cl)Cl)c(C)c1.

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

The InChIKey is VBAGOPFUDWVVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl3IN3OS/c1-10-6-7-14(11(2)8-10)23-17(27)25-16(18(19,20)21)24-15(26)12-4-3-5-13(22)9-12/h3-9,16H,1-2H3,(H,24,26)(H2,23,25,27).

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

3-iodo-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 556.68 g/mol, XLogP of 5.32, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-iodo-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 3302009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).