N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]tetradecanamide

C23H35Cl3N4O3S — CID 98130379

About N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]tetradecanamide

N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]tetradecanamide (PubChem CID 98130379) has the molecular formula C23H35Cl3N4O3S and a molecular weight of 553.98 g/mol. Its IUPAC name is N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]tetradecanamide.

Molecular Properties

• Compound Name: N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]tetradecanamide
• PubChem CID: 98130379
• Molecular Formula: C23H35Cl3N4O3S
• Molecular Weight: 553.98 g/mol
• Exact Mass: 552.15
• IUPAC Name: N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]tetradecanamide
• SMILES: CCCCCCCCCCCCCC(=O)NC(NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C23H35Cl3N4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-20(31)28-21(23(24,25)26)29-22(34)27-18-14-13-15-19(17-18)30(32)33/h13-15,17,21H,2-12,16H2,1H3,(H,28,31)(H2,27,29,34)
• InChIKey: CAYQTYGNQIIRIQ-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 96.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.98
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]tetradecanamide?

The IUPAC name of N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]tetradecanamide (CID 98130379) is N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]tetradecanamide.

What is the SMILES notation for N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]tetradecanamide?

The canonical SMILES for N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]tetradecanamide is CCCCCCCCCCCCCC(=O)NC(NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl.

What is the InChIKey of N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]tetradecanamide?

The InChIKey is CAYQTYGNQIIRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35Cl3N4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-20(31)28-21(23(24,25)26)29-22(34)27-18-14-13-15-19(17-18)30(32)33/h13-15,17,21H,2-12,16H2,1H3,(H,28,31)(H2,27,29,34).

What are the key properties of N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]tetradecanamide?

N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]tetradecanamide has a molecular weight of 553.98 g/mol, XLogP of 7.39, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]tetradecanamide is sourced from PubChem (CID 98130379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).