1-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]thiourea

C17H12F7N3O3S — CID 19678332

About 1-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]thiourea

1-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 19678332) has the molecular formula C17H12F7N3O3S and a molecular weight of 471.35 g/mol. Its IUPAC name is 1-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

• Compound Name: 1-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]thiourea
• PubChem CID: 19678332
• Molecular Formula: C17H12F7N3O3S
• Molecular Weight: 471.35 g/mol
• Exact Mass: 471.05
• IUPAC Name: 1-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]thiourea
• SMILES: O=[N+]([O-])c1cc(NC(=S)Nc2ccccc2C(F)(F)F)cc(OCC(F)(F)C(F)F)c1
• InChI: InChI=1S/C17H12F7N3O3S/c18-14(19)16(20,21)8-30-11-6-9(5-10(7-11)27(28)29)25-15(31)26-13-4-2-1-3-12(13)17(22,23)24/h1-7,14H,8H2,(H2,25,26,31)
• InChIKey: ALNZKFGWXOQUHC-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 76.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.35
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]thiourea?

The IUPAC name of 1-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 19678332) is 1-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]thiourea.

What is the SMILES notation for 1-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]thiourea?

The canonical SMILES for 1-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]thiourea is O=[N+]([O-])c1cc(NC(=S)Nc2ccccc2C(F)(F)F)cc(OCC(F)(F)C(F)F)c1.

What is the InChIKey of 1-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]thiourea?

The InChIKey is ALNZKFGWXOQUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F7N3O3S/c18-14(19)16(20,21)8-30-11-6-9(5-10(7-11)27(28)29)25-15(31)26-13-4-2-1-3-12(13)17(22,23)24/h1-7,14H,8H2,(H2,25,26,31).

What are the key properties of 1-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]thiourea?

1-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 471.35 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 19678332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).