[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]thiourea

C8H5F4N3O2S — CID 169357413

IUPAC[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]thiourea
SMILESNC(=S)Nc1cc(F)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5F4N3O2S/c9-4-2-5(14-7(13)18)6(15(16)17)1-3(4)8(10,11)12/h1-2H,(H3,13,14,18)
InChIKeyKUDMUYCAXPRMGL-UHFFFAOYSA-N
MW283.21 g/mol
LogP2.41
Rot. Bonds2

About [5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]thiourea

[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]thiourea (PubChem CID 169357413) has the molecular formula C8H5F4N3O2S and a molecular weight of 283.21 g/mol. Its IUPAC name is [5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]thiourea
PubChem CID169357413
Molecular FormulaC8H5F4N3O2S
Molecular Weight283.21 g/mol
Exact Mass283.00
IUPAC Name[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]thiourea
SMILESNC(=S)Nc1cc(F)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5F4N3O2S/c9-4-2-5(14-7(13)18)6(15(16)17)1-3(4)8(10,11)12/h1-2H,(H3,13,14,18)
InChIKeyKUDMUYCAXPRMGL-UHFFFAOYSA-N
XLogP2.41
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 52.41
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-chloro-3-[5-fluoro-2-nitro-4-(trifluoromethyl)anilino]propan-2-ol
CID 168638021
1-fluoro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene
CID 122235323
(2,5-dibromo-4-nitrophenyl)thiourea
CID 87096125
(4-fluoro-2-methyl-6-nitrophenyl)thiourea
CID 169356144
(3,5-difluoro-4-nitrophenyl)thiourea
CID 169357961
2-(2,4-difluoro-5-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 166610434
[2-methyl-6-nitro-4-(trifluoromethoxy)phenyl]thiourea
CID 169359005
4-fluoro-5-nitro-2-(trifluoromethyl)aniline
CID 131316760
1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene
CID 58919797
[2-chloro-5-fluoro-3-(trifluoromethyl)phenyl]thiourea
CID 169358029
[3-nitro-4-(trifluoromethoxy)phenyl]thiourea
CID 169360068
4-nitro-2,5-bis(trifluoromethyl)aniline
CID 121234795

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of [5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]thiourea (CID 169357413) is [5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for [5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for [5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]thiourea is NC(=S)Nc1cc(F)c(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of [5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is KUDMUYCAXPRMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F4N3O2S/c9-4-2-5(14-7(13)18)6(15(16)17)1-3(4)8(10,11)12/h1-2H,(H3,13,14,18).
What are the key properties of [5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]thiourea?
[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 283.21 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 169357413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).