2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzenecarbothioamide

C15H14BrFN2OS — CID 107535648

IUPAC2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzenecarbothioamide
SMILESCN(C)c1cccc(Oc2ccc(C(N)=S)c(Br)c2F)c1
InChIInChI=1S/C15H14BrFN2OS/c1-19(2)9-4-3-5-10(8-9)20-12-7-6-11(15(18)21)13(16)14(12)17/h3-8H,1-2H3,(H2,18,21)
InChIKeyLYFLNMOIECAEJZ-UHFFFAOYSA-N
MW369.26 g/mol
LogP4.08
Rot. Bonds4

About 2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzenecarbothioamide

2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzenecarbothioamide (PubChem CID 107535648) has the molecular formula C15H14BrFN2OS and a molecular weight of 369.26 g/mol. Its IUPAC name is 2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzenecarbothioamide
PubChem CID107535648
Molecular FormulaC15H14BrFN2OS
Molecular Weight369.26 g/mol
Exact Mass368.00
IUPAC Name2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzenecarbothioamide
SMILESCN(C)c1cccc(Oc2ccc(C(N)=S)c(Br)c2F)c1
InChIInChI=1S/C15H14BrFN2OS/c1-19(2)9-4-3-5-10(8-9)20-12-7-6-11(15(18)21)13(16)14(12)17/h3-8H,1-2H3,(H2,18,21)
InChIKeyLYFLNMOIECAEJZ-UHFFFAOYSA-N
XLogP4.08
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzoic acid
CID 107540723
2-bromo-3-fluoro-4-(3-fluoro-N-methylanilino)benzenecarbothioamide
CID 107535021
2-bromo-3-fluoro-4-(1-methylpyrazol-4-yl)oxybenzenecarbothioamide
CID 107535715
2-bromo-4-(3-ethoxyphenoxy)-3-fluorobenzenecarboximidamide
CID 107536771
2-bromo-4-(2-chlorophenoxy)-3-fluorobenzenecarbothioamide
CID 107535581
5-bromo-2-(3-fluorophenoxy)benzenecarbothioamide
CID 114892209
2-bromo-4-(2-chloro-4-methylphenoxy)-3-fluorobenzenecarbothioamide
CID 107535661
4-bromo-2-[3-(dimethylamino)phenoxy]benzoic acid
CID 61229870
4-bromo-2-[3-(dimethylamino)phenoxy]aniline
CID 65342268
2-bromo-4-cyclobutyloxy-3-fluorobenzenecarbothioamide
CID 107535656
2-bromo-3-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide
CID 107535014
3-[2-(1-aminoethyl)-4-fluorophenoxy]-N,N-dimethylaniline
CID 61229682

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzenecarbothioamide?
The IUPAC name of 2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzenecarbothioamide (CID 107535648) is 2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzenecarbothioamide is CN(C)c1cccc(Oc2ccc(C(N)=S)c(Br)c2F)c1.
What is the InChIKey of 2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzenecarbothioamide?
The InChIKey is LYFLNMOIECAEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2OS/c1-19(2)9-4-3-5-10(8-9)20-12-7-6-11(15(18)21)13(16)14(12)17/h3-8H,1-2H3,(H2,18,21).
What are the key properties of 2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzenecarbothioamide?
2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzenecarbothioamide has a molecular weight of 369.26 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 107535648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).