methyl N-[(1R)-2,2,2-trichloro-1-[(4-hexylphenyl)carbamothioylamino]ethyl]carbamate

C17H24Cl3N3O2S — CID 40581858

About methyl N-[(1R)-2,2,2-trichloro-1-[(4-hexylphenyl)carbamothioylamino]ethyl]carbamate

methyl N-[(1R)-2,2,2-trichloro-1-[(4-hexylphenyl)carbamothioylamino]ethyl]carbamate (PubChem CID 40581858) has the molecular formula C17H24Cl3N3O2S and a molecular weight of 440.82 g/mol. Its IUPAC name is methyl N-[(1R)-2,2,2-trichloro-1-[(4-hexylphenyl)carbamothioylamino]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2,2,2-trichloro-1-[(4-hexylphenyl)carbamothioylamino]ethyl]carbamate
• PubChem CID: 40581858
• Molecular Formula: C17H24Cl3N3O2S
• Molecular Weight: 440.82 g/mol
• Exact Mass: 439.07
• IUPAC Name: methyl N-[(1R)-2,2,2-trichloro-1-[(4-hexylphenyl)carbamothioylamino]ethyl]carbamate
• SMILES: CCCCCCc1ccc(NC(=S)N[C@@H](NC(=O)OC)C(Cl)(Cl)Cl)cc1
• InChI: InChI=1S/C17H24Cl3N3O2S/c1-3-4-5-6-7-12-8-10-13(11-9-12)21-15(26)22-14(17(18,19)20)23-16(24)25-2/h8-11,14H,3-7H2,1-2H3,(H,23,24)(H2,21,22,26)/t14-/m0/s1
• InChIKey: FGELJTGCOGMKPW-AWEZNQCLSA-N
• XLogP: 5.15
• TPSA: 62.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.82
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 methyl N-[(1R)-2,2,2-trichloro-1-[(4-hexylphenyl)carbamothioylamino]ethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2,2,2-trichloro-1-[(4-hexylphenyl)carbamothioylamino]ethyl]carbamate (CID 40581858) is methyl N-[(1R)-2,2,2-trichloro-1-[(4-hexylphenyl)carbamothioylamino]ethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2,2,2-trichloro-1-[(4-hexylphenyl)carbamothioylamino]ethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2,2,2-trichloro-1-[(4-hexylphenyl)carbamothioylamino]ethyl]carbamate is CCCCCCc1ccc(NC(=S)N[C@@H](NC(=O)OC)C(Cl)(Cl)Cl)cc1.

What is the InChIKey of methyl N-[(1R)-2,2,2-trichloro-1-[(4-hexylphenyl)carbamothioylamino]ethyl]carbamate?

The InChIKey is FGELJTGCOGMKPW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24Cl3N3O2S/c1-3-4-5-6-7-12-8-10-13(11-9-12)21-15(26)22-14(17(18,19)20)23-16(24)25-2/h8-11,14H,3-7H2,1-2H3,(H,23,24)(H2,21,22,26)/t14-/m0/s1.

What are the key properties of methyl N-[(1R)-2,2,2-trichloro-1-[(4-hexylphenyl)carbamothioylamino]ethyl]carbamate?

methyl N-[(1R)-2,2,2-trichloro-1-[(4-hexylphenyl)carbamothioylamino]ethyl]carbamate has a molecular weight of 440.82 g/mol, XLogP of 5.15, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2,2,2-trichloro-1-[(4-hexylphenyl)carbamothioylamino]ethyl]carbamate is sourced from PubChem (CID 40581858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).