3-methyl-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]butanamide

C14H16Cl5N3OS — CID 3091285

About 3-methyl-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]butanamide

3-methyl-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]butanamide (PubChem CID 3091285) has the molecular formula C14H16Cl5N3OS and a molecular weight of 451.63 g/mol. Its IUPAC name is 3-methyl-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]butanamide.

Molecular Properties

• Compound Name: 3-methyl-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]butanamide
• PubChem CID: 3091285
• Molecular Formula: C14H16Cl5N3OS
• Molecular Weight: 451.63 g/mol
• Exact Mass: 448.95
• IUPAC Name: 3-methyl-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]butanamide
• SMILES: CC(C)CC(=O)NC(NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C14H16Cl5N3OS/c1-7(2)5-11(23)21-12(14(17,18)19)22-13(24)20-8-3-4-9(15)10(16)6-8/h3-4,6-7,12H,5H2,1-2H3,(H,21,23)(H2,20,22,24)
• InChIKey: FNQWCQSBTRAPQD-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 53.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.63
LogP ≤ 5	5.14
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-methyl-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]butanamide?

The IUPAC name of 3-methyl-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]butanamide (CID 3091285) is 3-methyl-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]butanamide.

What is the SMILES notation for 3-methyl-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]butanamide?

The canonical SMILES for 3-methyl-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]butanamide is CC(C)CC(=O)NC(NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl.

What is the InChIKey of 3-methyl-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]butanamide?

The InChIKey is FNQWCQSBTRAPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl5N3OS/c1-7(2)5-11(23)21-12(14(17,18)19)22-13(24)20-8-3-4-9(15)10(16)6-8/h3-4,6-7,12H,5H2,1-2H3,(H,21,23)(H2,20,22,24).

What are the key properties of 3-methyl-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]butanamide?

3-methyl-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]butanamide has a molecular weight of 451.63 g/mol, XLogP of 5.14, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]butanamide is sourced from PubChem (CID 3091285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).