1-(3-chloro-4-fluorophenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea

C15H10ClF4N3O3S — CID 19678216

IUPAC1-(3-chloro-4-fluorophenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
SMILESO=[N+]([O-])c1cc(NC(=S)Nc2ccc(F)c(Cl)c2)cc(OCC(F)(F)F)c1
InChIInChI=1S/C15H10ClF4N3O3S/c16-12-5-8(1-2-13(12)17)21-14(27)22-9-3-10(23(24)25)6-11(4-9)26-7-15(18,19)20/h1-6H,7H2,(H2,21,22,27)
InChIKeyVQNPBXWRYLZBIU-UHFFFAOYSA-N
MW423.78 g/mol
LogP5.14
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea

1-(3-chloro-4-fluorophenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea (PubChem CID 19678216) has the molecular formula C15H10ClF4N3O3S and a molecular weight of 423.78 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
PubChem CID19678216
Molecular FormulaC15H10ClF4N3O3S
Molecular Weight423.78 g/mol
Exact Mass423.01
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
SMILESO=[N+]([O-])c1cc(NC(=S)Nc2ccc(F)c(Cl)c2)cc(OCC(F)(F)F)c1
InChIInChI=1S/C15H10ClF4N3O3S/c16-12-5-8(1-2-13(12)17)21-14(27)22-9-3-10(23(24)25)6-11(4-9)26-7-15(18,19)20/h1-6H,7H2,(H2,21,22,27)
InChIKeyVQNPBXWRYLZBIU-UHFFFAOYSA-N
XLogP5.14
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.78
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dichlorophenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
CID 19678219
1-(3,5-dimethoxyphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
CID 19678262
1-(3-acetylphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
CID 19678240
1-(3-chloro-4-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea
CID 19687532
1-(2,4-dimethoxyphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
CID 19678231
1-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19678332
2,5-dichloro-N-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]benzamide
CID 19579663
methyl 2-[[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19678276
1-(2,5-dimethylphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea
CID 19678321
1-fluoro-3-nitro-5-(2,2,2-trifluoroethoxy)benzene
CID 80753207
1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488807
1-(2,5-dimethoxyphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea
CID 19678327

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea (CID 19678216) is 1-(3-chloro-4-fluorophenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea is O=[N+]([O-])c1cc(NC(=S)Nc2ccc(F)c(Cl)c2)cc(OCC(F)(F)F)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea?
The InChIKey is VQNPBXWRYLZBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF4N3O3S/c16-12-5-8(1-2-13(12)17)21-14(27)22-9-3-10(23(24)25)6-11(4-9)26-7-15(18,19)20/h1-6H,7H2,(H2,21,22,27).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea has a molecular weight of 423.78 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea is sourced from PubChem (CID 19678216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).