3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]cyclopropane-1-carboxamide

C17H17Cl6N3OS — CID 45128928

About 3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]cyclopropane-1-carboxamide

3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]cyclopropane-1-carboxamide (PubChem CID 45128928) has the molecular formula C17H17Cl6N3OS and a molecular weight of 524.13 g/mol. Its IUPAC name is 3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]cyclopropane-1-carboxamide
• PubChem CID: 45128928
• Molecular Formula: C17H17Cl6N3OS
• Molecular Weight: 524.13 g/mol
• Exact Mass: 520.92
• IUPAC Name: 3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]cyclopropane-1-carboxamide
• SMILES: CC1(C)C(C=C(Cl)Cl)C1C(=O)NC(NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl
• InChI: InChI=1S/C17H17Cl6N3OS/c1-16(2)8(7-11(19)20)12(16)13(27)25-14(17(21,22)23)26-15(28)24-10-6-4-3-5-9(10)18/h3-8,12,14H,1-2H3,(H,25,27)(H2,24,26,28)
• InChIKey: OOKZYCKPGLUEML-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 53.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.13
LogP ≤ 5	6.03
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'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]cyclopropane-1-carboxamide?

The IUPAC name of 3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]cyclopropane-1-carboxamide (CID 45128928) is 3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]cyclopropane-1-carboxamide?

The canonical SMILES for 3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]cyclopropane-1-carboxamide is CC1(C)C(C=C(Cl)Cl)C1C(=O)NC(NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl.

What is the InChIKey of 3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]cyclopropane-1-carboxamide?

The InChIKey is OOKZYCKPGLUEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl6N3OS/c1-16(2)8(7-11(19)20)12(16)13(27)25-14(17(21,22)23)26-15(28)24-10-6-4-3-5-9(10)18/h3-8,12,14H,1-2H3,(H,25,27)(H2,24,26,28).

What are the key properties of 3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]cyclopropane-1-carboxamide?

3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]cyclopropane-1-carboxamide has a molecular weight of 524.13 g/mol, XLogP of 6.03, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 45128928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).