5-[(5-bromo-2-fluorophenoxy)methyl]-2-methoxybenzenecarbothioamide

C15H13BrFNO2S — CID 114672512

IUPAC5-[(5-bromo-2-fluorophenoxy)methyl]-2-methoxybenzenecarbothioamide
SMILESCOc1ccc(COc2cc(Br)ccc2F)cc1C(N)=S
InChIInChI=1S/C15H13BrFNO2S/c1-19-13-5-2-9(6-11(13)15(18)21)8-20-14-7-10(16)3-4-12(14)17/h2-7H,8H2,1H3,(H2,18,21)
InChIKeyILWHVRLNVZOHEC-UHFFFAOYSA-N
MW370.24 g/mol
LogP3.81
Rot. Bonds5

About 5-[(5-bromo-2-fluorophenoxy)methyl]-2-methoxybenzenecarbothioamide

5-[(5-bromo-2-fluorophenoxy)methyl]-2-methoxybenzenecarbothioamide (PubChem CID 114672512) has the molecular formula C15H13BrFNO2S and a molecular weight of 370.24 g/mol. Its IUPAC name is 5-[(5-bromo-2-fluorophenoxy)methyl]-2-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name5-[(5-bromo-2-fluorophenoxy)methyl]-2-methoxybenzenecarbothioamide
PubChem CID114672512
Molecular FormulaC15H13BrFNO2S
Molecular Weight370.24 g/mol
Exact Mass368.98
IUPAC Name5-[(5-bromo-2-fluorophenoxy)methyl]-2-methoxybenzenecarbothioamide
SMILESCOc1ccc(COc2cc(Br)ccc2F)cc1C(N)=S
InChIInChI=1S/C15H13BrFNO2S/c1-19-13-5-2-9(6-11(13)15(18)21)8-20-14-7-10(16)3-4-12(14)17/h2-7H,8H2,1H3,(H2,18,21)
InChIKeyILWHVRLNVZOHEC-UHFFFAOYSA-N
XLogP3.81
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 53.81
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

5-[(4-bromo-2-fluorophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 65344049
5-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879958
4-[(2,4-dibromophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 106789188
5-[(2,6-difluorophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 81264859
5-[(4-bromophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879742
5-bromo-2-(5-bromo-2-fluorophenoxy)benzenecarbothioamide
CID 114892303
5-bromo-2-[(3-bromo-5-fluorophenyl)methoxy]benzenecarbothioamide
CID 83145817
4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzoic acid
CID 106698528
5-[[2-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzenecarbothioamide
CID 65343958
5-bromo-2-[(3-bromo-2,6-difluorophenyl)methoxy]benzenecarbothioamide
CID 106264053
5-bromo-1-[(3,4-dimethoxyphenyl)methoxy]-2,3-difluorobenzene
CID 107098957
5-[(4-bromo-2-methylphenoxy)methyl]-2-methoxybenzoic acid
CID 65339716

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-fluorophenoxy)methyl]-2-methoxybenzenecarbothioamide?
The IUPAC name of 5-[(5-bromo-2-fluorophenoxy)methyl]-2-methoxybenzenecarbothioamide (CID 114672512) is 5-[(5-bromo-2-fluorophenoxy)methyl]-2-methoxybenzenecarbothioamide.
What is the SMILES notation for 5-[(5-bromo-2-fluorophenoxy)methyl]-2-methoxybenzenecarbothioamide?
The canonical SMILES for 5-[(5-bromo-2-fluorophenoxy)methyl]-2-methoxybenzenecarbothioamide is COc1ccc(COc2cc(Br)ccc2F)cc1C(N)=S.
What is the InChIKey of 5-[(5-bromo-2-fluorophenoxy)methyl]-2-methoxybenzenecarbothioamide?
The InChIKey is ILWHVRLNVZOHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2S/c1-19-13-5-2-9(6-11(13)15(18)21)8-20-14-7-10(16)3-4-12(14)17/h2-7H,8H2,1H3,(H2,18,21).
What are the key properties of 5-[(5-bromo-2-fluorophenoxy)methyl]-2-methoxybenzenecarbothioamide?
5-[(5-bromo-2-fluorophenoxy)methyl]-2-methoxybenzenecarbothioamide has a molecular weight of 370.24 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-fluorophenoxy)methyl]-2-methoxybenzenecarbothioamide is sourced from PubChem (CID 114672512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).