2-(2-bromophenoxy)-5-(trifluoromethyl)benzenecarbothioamide

C14H9BrF3NOS — CID 43331321

IUPAC2-(2-bromophenoxy)-5-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1cc(C(F)(F)F)ccc1Oc1ccccc1Br
InChIInChI=1S/C14H9BrF3NOS/c15-10-3-1-2-4-12(10)20-11-6-5-8(14(16,17)18)7-9(11)13(19)21/h1-7H,(H2,19,21)
InChIKeyZDHITBARGCHYFD-UHFFFAOYSA-N
MW376.20 g/mol
LogP4.89
Rot. Bonds3

About 2-(2-bromophenoxy)-5-(trifluoromethyl)benzenecarbothioamide

2-(2-bromophenoxy)-5-(trifluoromethyl)benzenecarbothioamide (PubChem CID 43331321) has the molecular formula C14H9BrF3NOS and a molecular weight of 376.20 g/mol. Its IUPAC name is 2-(2-bromophenoxy)-5-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(2-bromophenoxy)-5-(trifluoromethyl)benzenecarbothioamide
PubChem CID43331321
Molecular FormulaC14H9BrF3NOS
Molecular Weight376.20 g/mol
Exact Mass374.95
IUPAC Name2-(2-bromophenoxy)-5-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1cc(C(F)(F)F)ccc1Oc1ccccc1Br
InChIInChI=1S/C14H9BrF3NOS/c15-10-3-1-2-4-12(10)20-11-6-5-8(14(16,17)18)7-9(11)13(19)21/h1-7H,(H2,19,21)
InChIKeyZDHITBARGCHYFD-UHFFFAOYSA-N
XLogP4.89
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.20
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylphenoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 43331317
[2-(2-bromophenoxy)-5-(trifluoromethyl)phenyl]methanamine
CID 43528602
2-[2-bromo-4-(trifluoromethyl)phenoxy]aniline
CID 115511816
5-(trifluoromethyl)-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide
CID 82956237
2-(2-bromo-4-chlorophenoxy)benzenecarbothioamide
CID 28602334
2-[2-bromo-4-(trifluoromethyl)phenoxy]-6-methylaniline
CID 115511828
2-(2-butoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 43153698
2-(oxetan-3-yloxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 102606341
2-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 8565508
2-(2-bromophenoxy)-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004436
4-(2-bromophenoxy)-2-chlorobenzenecarbothioamide
CID 62947645
5-bromo-2-(2-bromo-4-methylphenoxy)benzenecarbothioamide
CID 114892224

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenoxy)-5-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-(2-bromophenoxy)-5-(trifluoromethyl)benzenecarbothioamide (CID 43331321) is 2-(2-bromophenoxy)-5-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-(2-bromophenoxy)-5-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-(2-bromophenoxy)-5-(trifluoromethyl)benzenecarbothioamide is NC(=S)c1cc(C(F)(F)F)ccc1Oc1ccccc1Br.
What is the InChIKey of 2-(2-bromophenoxy)-5-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is ZDHITBARGCHYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF3NOS/c15-10-3-1-2-4-12(10)20-11-6-5-8(14(16,17)18)7-9(11)13(19)21/h1-7H,(H2,19,21).
What are the key properties of 2-(2-bromophenoxy)-5-(trifluoromethyl)benzenecarbothioamide?
2-(2-bromophenoxy)-5-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 376.20 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenoxy)-5-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 43331321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).