4-(4-bromophenoxy)-2-(trifluoromethyl)benzenecarbothioamide

C14H9BrF3NOS — CID 43138650

IUPAC4-(4-bromophenoxy)-2-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(Oc2ccc(Br)cc2)cc1C(F)(F)F
InChIInChI=1S/C14H9BrF3NOS/c15-8-1-3-9(4-2-8)20-10-5-6-11(13(19)21)12(7-10)14(16,17)18/h1-7H,(H2,19,21)
InChIKeyDHYFZTSDJLDOIK-UHFFFAOYSA-N
MW376.20 g/mol
LogP4.89
Rot. Bonds3

About 4-(4-bromophenoxy)-2-(trifluoromethyl)benzenecarbothioamide

4-(4-bromophenoxy)-2-(trifluoromethyl)benzenecarbothioamide (PubChem CID 43138650) has the molecular formula C14H9BrF3NOS and a molecular weight of 376.20 g/mol. Its IUPAC name is 4-(4-bromophenoxy)-2-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(4-bromophenoxy)-2-(trifluoromethyl)benzenecarbothioamide
PubChem CID43138650
Molecular FormulaC14H9BrF3NOS
Molecular Weight376.20 g/mol
Exact Mass374.95
IUPAC Name4-(4-bromophenoxy)-2-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(Oc2ccc(Br)cc2)cc1C(F)(F)F
InChIInChI=1S/C14H9BrF3NOS/c15-8-1-3-9(4-2-8)20-10-5-6-11(13(19)21)12(7-10)14(16,17)18/h1-7H,(H2,19,21)
InChIKeyDHYFZTSDJLDOIK-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

4-(2-ethoxyethoxy)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320848
4-cycloheptyloxy-2-(trifluoromethyl)benzenecarbothioamide
CID 61071026
2-(4-bromophenoxy)-4-chlorobenzenecarbothioamide
CID 63519808
4-(3-hydroxyphenoxy)-2-(trifluoromethyl)benzamide
CID 60869148
4-(oxolan-3-yloxy)-2-(trifluoromethyl)benzenecarbothioamide
CID 63558040
2-(4-bromophenoxy)benzenecarbothioamide
CID 28602302
2-bromo-1-[4-(4-bromophenoxy)-2-(1,1-difluoroethyl)phenyl]ethanone
CID 134396555
2-bromo-4-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 107278243
4-(2-hydroxyphenoxy)-2-(trifluoromethyl)benzamide
CID 60869523
4-(3-bromo-5-fluorophenoxy)-2-methylbenzenecarbothioamide
CID 81331604
ethane;1-[4-phenoxy-2-(trifluoromethyl)phenyl]ethanone
CID 144993710
1-bromo-4-(4-bromophenoxy)benzene
CID 16305

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenoxy)-2-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 4-(4-bromophenoxy)-2-(trifluoromethyl)benzenecarbothioamide (CID 43138650) is 4-(4-bromophenoxy)-2-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 4-(4-bromophenoxy)-2-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 4-(4-bromophenoxy)-2-(trifluoromethyl)benzenecarbothioamide is NC(=S)c1ccc(Oc2ccc(Br)cc2)cc1C(F)(F)F.
What is the InChIKey of 4-(4-bromophenoxy)-2-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is DHYFZTSDJLDOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF3NOS/c15-8-1-3-9(4-2-8)20-10-5-6-11(13(19)21)12(7-10)14(16,17)18/h1-7H,(H2,19,21).
What are the key properties of 4-(4-bromophenoxy)-2-(trifluoromethyl)benzenecarbothioamide?
4-(4-bromophenoxy)-2-(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 4-(4-bromophenoxy)-2-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 43138650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).