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

C18H17F4N3O3S — CID 19678321

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

1-(2,5-dimethylphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea (PubChem CID 19678321) has the molecular formula C18H17F4N3O3S and a molecular weight of 431.41 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea.

Molecular Properties

• Compound Name: 1-(2,5-dimethylphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea
• PubChem CID: 19678321
• Molecular Formula: C18H17F4N3O3S
• Molecular Weight: 431.41 g/mol
• Exact Mass: 431.09
• IUPAC Name: 1-(2,5-dimethylphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea
• SMILES: Cc1ccc(C)c(NC(=S)Nc2cc(OCC(F)(F)C(F)F)cc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C18H17F4N3O3S/c1-10-3-4-11(2)15(5-10)24-17(29)23-12-6-13(25(26)27)8-14(7-12)28-9-18(21,22)16(19)20/h3-8,16H,9H2,1-2H3,(H2,23,24,29)
• InChIKey: KKQHQIALIWMTHL-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 76.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.41
LogP ≤ 5	5.30
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-(2,5-dimethylphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea?

The IUPAC name of 1-(2,5-dimethylphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea (CID 19678321) is 1-(2,5-dimethylphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea.

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

The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea is Cc1ccc(C)c(NC(=S)Nc2cc(OCC(F)(F)C(F)F)cc([N+](=O)[O-])c2)c1.

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

The InChIKey is KKQHQIALIWMTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N3O3S/c1-10-3-4-11(2)15(5-10)24-17(29)23-12-6-13(25(26)27)8-14(7-12)28-9-18(21,22)16(19)20/h3-8,16H,9H2,1-2H3,(H2,23,24,29).

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

1-(2,5-dimethylphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea has a molecular weight of 431.41 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-dimethylphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea is sourced from PubChem (CID 19678321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).