1-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-(4-fluorophenyl)thiourea

C14H9F4N5O4S — CID 3827738

IUPAC1-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-(4-fluorophenyl)thiourea
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C14H9F4N5O4S/c15-8-1-3-9(4-2-8)19-13(28)21-20-12-10(22(24)25)5-7(14(16,17)18)6-11(12)23(26)27/h1-6,20H,(H2,19,21,28)
InChIKeyNNPBSITXCGPXJC-UHFFFAOYSA-N
MW419.32 g/mol
LogP3.97
Rot. Bonds5

About 1-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-(4-fluorophenyl)thiourea

1-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-(4-fluorophenyl)thiourea (PubChem CID 3827738) has the molecular formula C14H9F4N5O4S and a molecular weight of 419.32 g/mol. Its IUPAC name is 1-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-(4-fluorophenyl)thiourea
PubChem CID3827738
Molecular FormulaC14H9F4N5O4S
Molecular Weight419.32 g/mol
Exact Mass419.03
IUPAC Name1-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-(4-fluorophenyl)thiourea
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C14H9F4N5O4S/c15-8-1-3-9(4-2-8)19-13(28)21-20-12-10(22(24)25)5-7(14(16,17)18)6-11(12)23(26)27/h1-6,20H,(H2,19,21,28)
InChIKeyNNPBSITXCGPXJC-UHFFFAOYSA-N
XLogP3.97
TPSA122.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_D(8)', 'substructure': 'N/A'}, {'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

N-(3-Chloro-4-methylphenyl)-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-hydrazinecarbothioamide
CID 3827663
2-(2,4-dinitrophenyl)-N-(4-fluorophenyl)hydrazinecarbothioamide
CID 4369988
N-{2-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl}-N'-(3-fluorophenyl)thiourea
CID 2803879
1-[2,6-Dinitro-4-(trifluoromethyl)anilino]-3-(2-methyl-5-nitrophenyl)urea
CID 5180390
1-[2-Fluoro-5-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)thiourea
CID 2212570
1-(2,4-Dinitrophenyl)-4-phenyl-3-thiosemicarbazide
CID 4052825
1-(2-Nitroanilino)-3-[3-(trifluoromethyl)phenyl]urea
CID 4407535
1-[2-Nitro-4-(trifluoromethyl)anilino]-3-prop-2-enylthiourea
CID 4679056
2-(2,4-dinitrophenyl)-N-[3-(trifluoromethyl)phenyl]hydrazinecarboxamide
CID 4145000
1-[2-Amino-3-nitro-5-(trifluoromethyl)phenyl]-3-(2-fluoro-5-nitrophenyl)urea
CID 13373571
3-(N-[2,6-dinitro-4-(trifluoromethyl)anilino]anilino)propanethioamide
CID 22139999
1-[2,6-Dinitro-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-1-nitrourea
CID 141313622

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-(4-fluorophenyl)thiourea (CID 3827738) is 1-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-(4-fluorophenyl)thiourea is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NNC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-(4-fluorophenyl)thiourea?
The InChIKey is NNPBSITXCGPXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4N5O4S/c15-8-1-3-9(4-2-8)19-13(28)21-20-12-10(22(24)25)5-7(14(16,17)18)6-11(12)23(26)27/h1-6,20H,(H2,19,21,28).
What are the key properties of 1-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-(4-fluorophenyl)thiourea?
1-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-(4-fluorophenyl)thiourea has a molecular weight of 419.32 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 3827738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).