5-bromo-2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide

C15H13BrFNO2S — CID 22681893

IUPAC5-bromo-2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1OCCOc1ccc(F)cc1
InChIInChI=1S/C15H13BrFNO2S/c16-10-1-6-14(13(9-10)15(18)21)20-8-7-19-12-4-2-11(17)3-5-12/h1-6,9H,7-8H2,(H2,18,21)
InChIKeyFXFCJHAFFWLJRW-UHFFFAOYSA-N
MW370.24 g/mol
LogP3.68
Rot. Bonds6

About 5-bromo-2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide

5-bromo-2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide (PubChem CID 22681893) has the molecular formula C15H13BrFNO2S and a molecular weight of 370.24 g/mol. Its IUPAC name is 5-bromo-2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide
PubChem CID22681893
Molecular FormulaC15H13BrFNO2S
Molecular Weight370.24 g/mol
Exact Mass368.98
IUPAC Name5-bromo-2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1OCCOc1ccc(F)cc1
InChIInChI=1S/C15H13BrFNO2S/c16-10-1-6-14(13(9-10)15(18)21)20-8-7-19-12-4-2-11(17)3-5-12/h1-6,9H,7-8H2,(H2,18,21)
InChIKeyFXFCJHAFFWLJRW-UHFFFAOYSA-N
XLogP3.68
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 53.68
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide (CID 22681893) is 5-bromo-2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide is NC(=S)c1cc(Br)ccc1OCCOc1ccc(F)cc1.
What is the InChIKey of 5-bromo-2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide?
The InChIKey is FXFCJHAFFWLJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2S/c16-10-1-6-14(13(9-10)15(18)21)20-8-7-19-12-4-2-11(17)3-5-12/h1-6,9H,7-8H2,(H2,18,21).
What are the key properties of 5-bromo-2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide?
5-bromo-2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide has a molecular weight of 370.24 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 22681893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).