N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]nonanamide

C19H27Cl3N4O4S — CID 3093600

About N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]nonanamide

N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]nonanamide (PubChem CID 3093600) has the molecular formula C19H27Cl3N4O4S and a molecular weight of 513.88 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]nonanamide.

Molecular Properties

• Compound Name: N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]nonanamide
• PubChem CID: 3093600
• Molecular Formula: C19H27Cl3N4O4S
• Molecular Weight: 513.88 g/mol
• Exact Mass: 512.08
• IUPAC Name: N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]nonanamide
• SMILES: CCCCCCCCC(=O)NC(NC(=S)Nc1cc([N+](=O)[O-])ccc1OC)C(Cl)(Cl)Cl
• InChI: InChI=1S/C19H27Cl3N4O4S/c1-3-4-5-6-7-8-9-16(27)24-17(19(20,21)22)25-18(31)23-14-12-13(26(28)29)10-11-15(14)30-2/h10-12,17H,3-9H2,1-2H3,(H,24,27)(H2,23,25,31)
• InChIKey: KNFRJBBZJNUSKR-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 105.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.88
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]nonanamide?

The IUPAC name of N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]nonanamide (CID 3093600) is N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]nonanamide.

What is the SMILES notation for N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]nonanamide?

The canonical SMILES for N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]nonanamide is CCCCCCCCC(=O)NC(NC(=S)Nc1cc([N+](=O)[O-])ccc1OC)C(Cl)(Cl)Cl.

What is the InChIKey of N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]nonanamide?

The InChIKey is KNFRJBBZJNUSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27Cl3N4O4S/c1-3-4-5-6-7-8-9-16(27)24-17(19(20,21)22)25-18(31)23-14-12-13(26(28)29)10-11-15(14)30-2/h10-12,17H,3-9H2,1-2H3,(H,24,27)(H2,23,25,31).

What are the key properties of N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]nonanamide?

N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]nonanamide has a molecular weight of 513.88 g/mol, XLogP of 5.45, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]nonanamide is sourced from PubChem (CID 3093600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).