[2-bromo-3-(trifluoromethyl)phenyl]thiourea

C8H6BrF3N2S — CID 139263934

IUPAC[2-bromo-3-(trifluoromethyl)phenyl]thiourea
SMILESNC(=S)Nc1cccc(C(F)(F)F)c1Br
InChIInChI=1S/C8H6BrF3N2S/c9-6-4(8(10,11)12)2-1-3-5(6)14-7(13)15/h1-3H,(H3,13,14,15)
InChIKeyOSIMMIWILMZPDK-UHFFFAOYSA-N
MW299.12 g/mol
LogP3.12
Rot. Bonds1

About [2-bromo-3-(trifluoromethyl)phenyl]thiourea

[2-bromo-3-(trifluoromethyl)phenyl]thiourea (PubChem CID 139263934) has the molecular formula C8H6BrF3N2S and a molecular weight of 299.12 g/mol. Its IUPAC name is [2-bromo-3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name[2-bromo-3-(trifluoromethyl)phenyl]thiourea
PubChem CID139263934
Molecular FormulaC8H6BrF3N2S
Molecular Weight299.12 g/mol
Exact Mass297.94
IUPAC Name[2-bromo-3-(trifluoromethyl)phenyl]thiourea
SMILESNC(=S)Nc1cccc(C(F)(F)F)c1Br
InChIInChI=1S/C8H6BrF3N2S/c9-6-4(8(10,11)12)2-1-3-5(6)14-7(13)15/h1-3H,(H3,13,14,15)
InChIKeyOSIMMIWILMZPDK-UHFFFAOYSA-N
XLogP3.12
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-3-iodophenyl)thiourea
CID 22438170
[2-(trifluoromethyl)anilino]thiourea
CID 54297907
1-carbamothioyl-3-[2-(trifluoromethyl)phenyl]urea
CID 134125791
[5-methyl-2-(trifluoromethyl)phenyl]thiourea
CID 86633158
[5-(carbamothioylamino)naphthalen-1-yl]thiourea
CID 102223311
3-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 174707258
[2-chloro-5-fluoro-3-(trifluoromethyl)phenyl]thiourea
CID 169358029
[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]thiourea
CID 169359753
1-(diaminomethylideneamino)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 45033850
(3-fluoro-2-iodophenyl)thiourea
CID 130498613
N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3410064
[5-(diethylamino)-2-(trifluoromethyl)phenyl]thiourea
CID 59626935

Frequently Asked Questions

What is the IUPAC name of [2-bromo-3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of [2-bromo-3-(trifluoromethyl)phenyl]thiourea (CID 139263934) is [2-bromo-3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for [2-bromo-3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for [2-bromo-3-(trifluoromethyl)phenyl]thiourea is NC(=S)Nc1cccc(C(F)(F)F)c1Br.
What is the InChIKey of [2-bromo-3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is OSIMMIWILMZPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3N2S/c9-6-4(8(10,11)12)2-1-3-5(6)14-7(13)15/h1-3H,(H3,13,14,15).
What are the key properties of [2-bromo-3-(trifluoromethyl)phenyl]thiourea?
[2-bromo-3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 299.12 g/mol, XLogP of 3.12, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 139263934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).