[5-fluoro-2-(trifluoromethoxy)phenyl]thiourea

C8H6F4N2OS — CID 169356232

IUPAC[5-fluoro-2-(trifluoromethoxy)phenyl]thiourea
SMILESNC(=S)Nc1cc(F)ccc1OC(F)(F)F
InChIInChI=1S/C8H6F4N2OS/c9-4-1-2-6(15-8(10,11)12)5(3-4)14-7(13)16/h1-3H,(H3,13,14,16)
InChIKeyUCSKAXYPOPXALB-UHFFFAOYSA-N
MW254.21 g/mol
LogP2.38
Rot. Bonds2

About [5-fluoro-2-(trifluoromethoxy)phenyl]thiourea

[5-fluoro-2-(trifluoromethoxy)phenyl]thiourea (PubChem CID 169356232) has the molecular formula C8H6F4N2OS and a molecular weight of 254.21 g/mol. Its IUPAC name is [5-fluoro-2-(trifluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name[5-fluoro-2-(trifluoromethoxy)phenyl]thiourea
PubChem CID169356232
Molecular FormulaC8H6F4N2OS
Molecular Weight254.21 g/mol
Exact Mass254.01
IUPAC Name[5-fluoro-2-(trifluoromethoxy)phenyl]thiourea
SMILESNC(=S)Nc1cc(F)ccc1OC(F)(F)F
InChIInChI=1S/C8H6F4N2OS/c9-4-1-2-6(15-8(10,11)12)5(3-4)14-7(13)16/h1-3H,(H3,13,14,16)
InChIKeyUCSKAXYPOPXALB-UHFFFAOYSA-N
XLogP2.38
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2-ethoxy-5-fluorophenyl)thiourea
CID 169358343
[2-methoxy-5-(trifluoromethyl)phenyl]thiourea
CID 75176632
(4-fluoro-2-methylphenyl)thiourea
CID 28888222
(2-chloro-4-fluorophenyl)thiourea
CID 28888219
[2-chloro-6-(trifluoromethoxy)phenyl]thiourea
CID 169357426
4-fluoro-2-methoxy-1-(trifluoromethoxy)benzene
CID 131171208
[3-nitro-4-(trifluoromethoxy)phenyl]thiourea
CID 169360068
[2-chloro-5-fluoro-3-(trifluoromethyl)phenyl]thiourea
CID 169358029
[3-methyl-5-(trifluoromethoxy)phenyl]thiourea
CID 169357163
(3,5-difluoro-2-methylphenyl)thiourea
CID 169359533
1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethanone
CID 131527772
2-(3-fluorophenyl)-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 24525372

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-(trifluoromethoxy)phenyl]thiourea?
The IUPAC name of [5-fluoro-2-(trifluoromethoxy)phenyl]thiourea (CID 169356232) is [5-fluoro-2-(trifluoromethoxy)phenyl]thiourea.
What is the SMILES notation for [5-fluoro-2-(trifluoromethoxy)phenyl]thiourea?
The canonical SMILES for [5-fluoro-2-(trifluoromethoxy)phenyl]thiourea is NC(=S)Nc1cc(F)ccc1OC(F)(F)F.
What is the InChIKey of [5-fluoro-2-(trifluoromethoxy)phenyl]thiourea?
The InChIKey is UCSKAXYPOPXALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F4N2OS/c9-4-1-2-6(15-8(10,11)12)5(3-4)14-7(13)16/h1-3H,(H3,13,14,16).
What are the key properties of [5-fluoro-2-(trifluoromethoxy)phenyl]thiourea?
[5-fluoro-2-(trifluoromethoxy)phenyl]thiourea has a molecular weight of 254.21 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-(trifluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 169356232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).