1,1-diethyl-3-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]urea

C14H17Cl5N4OS — CID 35580385

About 1,1-diethyl-3-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]urea

1,1-diethyl-3-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]urea (PubChem CID 35580385) has the molecular formula C14H17Cl5N4OS and a molecular weight of 466.65 g/mol. Its IUPAC name is 1,1-diethyl-3-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]urea.

Molecular Properties

• Compound Name: 1,1-diethyl-3-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]urea
• PubChem CID: 35580385
• Molecular Formula: C14H17Cl5N4OS
• Molecular Weight: 466.65 g/mol
• Exact Mass: 463.96
• IUPAC Name: 1,1-diethyl-3-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]urea
• SMILES: CCN(CC)C(=O)N[C@@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl
• InChI: InChI=1S/C14H17Cl5N4OS/c1-3-23(4-2)13(24)22-11(14(17,18)19)21-12(25)20-10-7-8(15)5-6-9(10)16/h5-7,11H,3-4H2,1-2H3,(H,22,24)(H2,20,21,25)/t11-/m1/s1
• InChIKey: BUFIDOACUIFNQA-LLVKDONJSA-N
• XLogP: 5.03
• TPSA: 56.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.65
LogP ≤ 5	5.03
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 1,1-diethyl-3-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]urea?

The IUPAC name of 1,1-diethyl-3-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]urea (CID 35580385) is 1,1-diethyl-3-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]urea.

What is the SMILES notation for 1,1-diethyl-3-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]urea?

The canonical SMILES for 1,1-diethyl-3-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]urea is CCN(CC)C(=O)N[C@@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl.

What is the InChIKey of 1,1-diethyl-3-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]urea?

The InChIKey is BUFIDOACUIFNQA-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17Cl5N4OS/c1-3-23(4-2)13(24)22-11(14(17,18)19)21-12(25)20-10-7-8(15)5-6-9(10)16/h5-7,11H,3-4H2,1-2H3,(H,22,24)(H2,20,21,25)/t11-/m1/s1.

What are the key properties of 1,1-diethyl-3-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]urea?

1,1-diethyl-3-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]urea has a molecular weight of 466.65 g/mol, XLogP of 5.03, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-diethyl-3-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]urea is sourced from PubChem (CID 35580385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).