2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide

C14H16Cl5N3OS — CID 2282708

About 2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide

2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide (PubChem CID 2282708) has the molecular formula C14H16Cl5N3OS and a molecular weight of 451.63 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide.

Molecular Properties

• Compound Name: 2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide
• PubChem CID: 2282708
• Molecular Formula: C14H16Cl5N3OS
• Molecular Weight: 451.63 g/mol
• Exact Mass: 448.95
• IUPAC Name: 2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide
• SMILES: CC(C)(C)C(=O)N[C@@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C14H16Cl5N3OS/c1-13(2,3)11(23)21-10(14(17,18)19)22-12(24)20-7-4-5-8(15)9(16)6-7/h4-6,10H,1-3H3,(H,21,23)(H2,20,22,24)/t10-/m0/s1
• InChIKey: GVTOTAKEROIUOX-JTQLQIEISA-N
• XLogP: 5.14
• TPSA: 53.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• 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 2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide?

The IUPAC name of 2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide (CID 2282708) is 2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide.

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

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

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

The InChIKey is GVTOTAKEROIUOX-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16Cl5N3OS/c1-13(2,3)11(23)21-10(14(17,18)19)22-12(24)20-7-4-5-8(15)9(16)6-7/h4-6,10H,1-3H3,(H,21,23)(H2,20,22,24)/t10-/m0/s1.

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

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

Where does this data come from?

All data for 2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide is sourced from PubChem (CID 2282708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).