2-bromo-3-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide

C11H11BrF4N2OS — CID 107535134

IUPAC2-bromo-3-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCOCC(F)(F)F)c(F)c1Br
InChIInChI=1S/C11H11BrF4N2OS/c12-8-6(10(17)20)1-2-7(9(8)13)18-3-4-19-5-11(14,15)16/h1-2,18H,3-5H2,(H2,17,20)
InChIKeyGIWSOELVQOXAGC-UHFFFAOYSA-N
MW375.19 g/mol
LogP3.21
Rot. Bonds6

About 2-bromo-3-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide

2-bromo-3-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide (PubChem CID 107535134) has the molecular formula C11H11BrF4N2OS and a molecular weight of 375.19 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide
PubChem CID107535134
Molecular FormulaC11H11BrF4N2OS
Molecular Weight375.19 g/mol
Exact Mass373.97
IUPAC Name2-bromo-3-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCOCC(F)(F)F)c(F)c1Br
InChIInChI=1S/C11H11BrF4N2OS/c12-8-6(10(17)20)1-2-7(9(8)13)18-3-4-19-5-11(14,15)16/h1-2,18H,3-5H2,(H2,17,20)
InChIKeyGIWSOELVQOXAGC-UHFFFAOYSA-N
XLogP3.21
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.19
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-fluoro-4-(propylamino)benzenecarbothioamide
CID 107534476
5-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide
CID 55260697
2-bromo-3-fluoro-4-[3-(methanesulfonamido)propylamino]benzenecarbothioamide
CID 106339106
2-bromo-3-fluoro-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 107540282
2-bromo-3-fluoro-4-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107534736
2,3-difluoro-4-[4-(2-methoxyethoxy)butylamino]benzenecarbothioamide
CID 107935247
2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-tert-butylacetamide
CID 107535302
2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide
CID 63828669
2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide
CID 107534526
3-(3-bromo-4-carbamothioyl-2-fluoroanilino)-3-methylbutanamide
CID 106096810
2-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]-3-fluorobenzoic acid
CID 114129111
2-bromo-3-fluoro-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzenecarbothioamide
CID 106105216

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide?
The IUPAC name of 2-bromo-3-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide (CID 107535134) is 2-bromo-3-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-3-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide is NC(=S)c1ccc(NCCOCC(F)(F)F)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide?
The InChIKey is GIWSOELVQOXAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF4N2OS/c12-8-6(10(17)20)1-2-7(9(8)13)18-3-4-19-5-11(14,15)16/h1-2,18H,3-5H2,(H2,17,20).
What are the key properties of 2-bromo-3-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide?
2-bromo-3-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide has a molecular weight of 375.19 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 107535134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).