[2-chloro-5-fluoro-3-(trifluoromethyl)phenyl]thiourea

C8H5ClF4N2S — CID 169358029

IUPAC[2-chloro-5-fluoro-3-(trifluoromethyl)phenyl]thiourea
SMILESNC(=S)Nc1cc(F)cc(C(F)(F)F)c1Cl
InChIInChI=1S/C8H5ClF4N2S/c9-6-4(8(11,12)13)1-3(10)2-5(6)15-7(14)16/h1-2H,(H3,14,15,16)
InChIKeyLUTXJMRTOQFBSK-UHFFFAOYSA-N
MW272.65 g/mol
LogP3.15
Rot. Bonds1

About [2-chloro-5-fluoro-3-(trifluoromethyl)phenyl]thiourea

[2-chloro-5-fluoro-3-(trifluoromethyl)phenyl]thiourea (PubChem CID 169358029) has the molecular formula C8H5ClF4N2S and a molecular weight of 272.65 g/mol. Its IUPAC name is [2-chloro-5-fluoro-3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name[2-chloro-5-fluoro-3-(trifluoromethyl)phenyl]thiourea
PubChem CID169358029
Molecular FormulaC8H5ClF4N2S
Molecular Weight272.65 g/mol
Exact Mass271.98
IUPAC Name[2-chloro-5-fluoro-3-(trifluoromethyl)phenyl]thiourea
SMILESNC(=S)Nc1cc(F)cc(C(F)(F)F)c1Cl
InChIInChI=1S/C8H5ClF4N2S/c9-6-4(8(11,12)13)1-3(10)2-5(6)15-7(14)16/h1-2H,(H3,14,15,16)
InChIKeyLUTXJMRTOQFBSK-UHFFFAOYSA-N
XLogP3.15
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.65
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-fluoro-3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of [2-chloro-5-fluoro-3-(trifluoromethyl)phenyl]thiourea (CID 169358029) is [2-chloro-5-fluoro-3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for [2-chloro-5-fluoro-3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for [2-chloro-5-fluoro-3-(trifluoromethyl)phenyl]thiourea is NC(=S)Nc1cc(F)cc(C(F)(F)F)c1Cl.
What is the InChIKey of [2-chloro-5-fluoro-3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is LUTXJMRTOQFBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF4N2S/c9-6-4(8(11,12)13)1-3(10)2-5(6)15-7(14)16/h1-2H,(H3,14,15,16).
What are the key properties of [2-chloro-5-fluoro-3-(trifluoromethyl)phenyl]thiourea?
[2-chloro-5-fluoro-3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 272.65 g/mol, XLogP of 3.15, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-fluoro-3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 169358029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).