2-bromo-6-(2-phenoxyethoxy)benzenecarbothioamide

C15H14BrNO2S — CID 114882826

IUPAC2-bromo-6-(2-phenoxyethoxy)benzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1OCCOc1ccccc1
InChIInChI=1S/C15H14BrNO2S/c16-12-7-4-8-13(14(12)15(17)20)19-10-9-18-11-5-2-1-3-6-11/h1-8H,9-10H2,(H2,17,20)
InChIKeyJDXGTAMKCWNINW-UHFFFAOYSA-N
MW352.25 g/mol
LogP3.54
Rot. Bonds6

About 2-bromo-6-(2-phenoxyethoxy)benzenecarbothioamide

2-bromo-6-(2-phenoxyethoxy)benzenecarbothioamide (PubChem CID 114882826) has the molecular formula C15H14BrNO2S and a molecular weight of 352.25 g/mol. Its IUPAC name is 2-bromo-6-(2-phenoxyethoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-(2-phenoxyethoxy)benzenecarbothioamide
PubChem CID114882826
Molecular FormulaC15H14BrNO2S
Molecular Weight352.25 g/mol
Exact Mass350.99
IUPAC Name2-bromo-6-(2-phenoxyethoxy)benzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1OCCOc1ccccc1
InChIInChI=1S/C15H14BrNO2S/c16-12-7-4-8-13(14(12)15(17)20)19-10-9-18-11-5-2-1-3-6-11/h1-8H,9-10H2,(H2,17,20)
InChIKeyJDXGTAMKCWNINW-UHFFFAOYSA-N
XLogP3.54
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 53.54
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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Related Compounds

2-bromo-6-(3-methoxypropoxy)benzenecarbothioamide
CID 114882920
2-fluoro-6-(3-phenoxypropoxy)benzenecarbothioamide
CID 62936444
2-bromo-6-methoxybenzenecarbothioamide
CID 114882804
4-bromo-2-(2-phenoxyethoxy)benzenecarbothioamide
CID 114903631
1-bromo-2-(3-phenoxypropoxy)benzene
CID 60665314
1-bromo-2-(4-phenoxybutoxy)benzene
CID 54285155
2-bromo-6-(cyclohexylmethoxy)benzenecarbothioamide
CID 114882939
2-bromo-6-(4-fluorophenoxy)benzenecarbothioamide
CID 114882853
2-bromo-6-(4-ethylphenoxy)benzenecarbothioamide
CID 114882842
2-fluoro-N'-hydroxy-6-(2-phenoxyethoxy)benzenecarboximidamide
CID 76914452
2-[(2-bromophenyl)methoxy]-6-chlorobenzenecarbothioamide
CID 114322938
2-bromo-6-(3,5-dichlorophenoxy)benzenecarbothioamide
CID 114882916

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(2-phenoxyethoxy)benzenecarbothioamide?
The IUPAC name of 2-bromo-6-(2-phenoxyethoxy)benzenecarbothioamide (CID 114882826) is 2-bromo-6-(2-phenoxyethoxy)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-(2-phenoxyethoxy)benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-(2-phenoxyethoxy)benzenecarbothioamide is NC(=S)c1c(Br)cccc1OCCOc1ccccc1.
What is the InChIKey of 2-bromo-6-(2-phenoxyethoxy)benzenecarbothioamide?
The InChIKey is JDXGTAMKCWNINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2S/c16-12-7-4-8-13(14(12)15(17)20)19-10-9-18-11-5-2-1-3-6-11/h1-8H,9-10H2,(H2,17,20).
What are the key properties of 2-bromo-6-(2-phenoxyethoxy)benzenecarbothioamide?
2-bromo-6-(2-phenoxyethoxy)benzenecarbothioamide has a molecular weight of 352.25 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(2-phenoxyethoxy)benzenecarbothioamide is sourced from PubChem (CID 114882826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).