1-(3-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea

C14H9F4N3O2S — CID 19687520

IUPAC1-(3-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)Nc2cccc(F)c2)c(C(F)(F)F)c1
InChIInChI=1S/C14H9F4N3O2S/c15-8-2-1-3-9(6-8)19-13(24)20-12-5-4-10(21(22)23)7-11(12)14(16,17)18/h1-7H,(H2,19,20,24)
InChIKeyKJFXPVOCUYEYLM-UHFFFAOYSA-N
MW359.30 g/mol
LogP4.56
Rot. Bonds3

About 1-(3-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea

1-(3-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea (PubChem CID 19687520) has the molecular formula C14H9F4N3O2S and a molecular weight of 359.30 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea
PubChem CID19687520
Molecular FormulaC14H9F4N3O2S
Molecular Weight359.30 g/mol
Exact Mass359.04
IUPAC Name1-(3-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)Nc2cccc(F)c2)c(C(F)(F)F)c1
InChIInChI=1S/C14H9F4N3O2S/c15-8-2-1-3-9(6-8)19-13(24)20-12-5-4-10(21(22)23)7-11(12)14(16,17)18/h1-7H,(H2,19,20,24)
InChIKeyKJFXPVOCUYEYLM-UHFFFAOYSA-N
XLogP4.56
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3,5-dimethylphenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea
CID 19687540
1-(3-chloro-4-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea
CID 19687532
1-(4-fluorophenyl)-3-(3-nitrophenyl)thiourea
CID 832896
2,2,2-trifluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 18543314
1-(3-methoxypropyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea
CID 19687567
1-(4-fluoro-2-hydroxyphenyl)-3-(4-nitrophenyl)thiourea
CID 168953653
N'-(3-fluorophenyl)-N-(3-nitrophenyl)oxamide
CID 108513374
1-(4-fluoro-2-nitrophenyl)-3-(3-methylphenyl)thiourea
CID 19687353
N'-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylethane-1,2-diamine
CID 166210430
(2R)-2-chloro-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 7063301
2-hydroxy-5-nitro-N-[4-nitro-2-(trifluoromethyl)phenyl]benzamide
CID 141401924
2-bromo-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 114014303

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(3-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea (CID 19687520) is 1-(3-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea is O=[N+]([O-])c1ccc(NC(=S)Nc2cccc(F)c2)c(C(F)(F)F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is KJFXPVOCUYEYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4N3O2S/c15-8-2-1-3-9(6-8)19-13(24)20-12-5-4-10(21(22)23)7-11(12)14(16,17)18/h1-7H,(H2,19,20,24).
What are the key properties of 1-(3-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea?
1-(3-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 359.30 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 19687520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).