4-bromo-2-(2-phenoxyethoxy)benzenecarbothioamide

C15H14BrNO2S — CID 114903631

IUPAC4-bromo-2-(2-phenoxyethoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(Br)cc1OCCOc1ccccc1
InChIInChI=1S/C15H14BrNO2S/c16-11-6-7-13(15(17)20)14(10-11)19-9-8-18-12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H2,17,20)
InChIKeyOCCPBKNWTAQAQU-UHFFFAOYSA-N
MW352.25 g/mol
LogP3.54
Rot. Bonds6

About 4-bromo-2-(2-phenoxyethoxy)benzenecarbothioamide

4-bromo-2-(2-phenoxyethoxy)benzenecarbothioamide (PubChem CID 114903631) has the molecular formula C15H14BrNO2S and a molecular weight of 352.25 g/mol. Its IUPAC name is 4-bromo-2-(2-phenoxyethoxy)benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-(2-phenoxyethoxy)benzenecarbothioamide
PubChem CID114903631
Molecular FormulaC15H14BrNO2S
Molecular Weight352.25 g/mol
Exact Mass350.99
IUPAC Name4-bromo-2-(2-phenoxyethoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(Br)cc1OCCOc1ccccc1
InChIInChI=1S/C15H14BrNO2S/c16-11-6-7-13(15(17)20)14(10-11)19-9-8-18-12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H2,17,20)
InChIKeyOCCPBKNWTAQAQU-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

4-bromo-2-(3-methoxypropoxy)benzenecarbothioamide
CID 114903718
4-bromo-2-[3-(dimethylamino)propoxy]benzenecarbothioamide
CID 114903726
4-bromo-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177666
2-[2-(4-bromo-2-methylphenoxy)ethoxy]benzenecarbothioamide
CID 63216877
2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide
CID 22682040
2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20990101
4-bromo-2-(3-ethoxyphenoxy)benzenecarbothioamide
CID 114903739
2-bromo-6-(2-phenoxyethoxy)benzenecarbothioamide
CID 114882826
4-methoxy-2-(2-phenoxyethoxy)benzamide
CID 18085843
4-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide
CID 22685383
4-bromo-2-(2-phenoxyethoxy)benzonitrile
CID 114902339
2-[2-(4-fluorophenoxy)ethoxy]-4-methoxybenzenecarbothioamide
CID 22680268

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-phenoxyethoxy)benzenecarbothioamide?
The IUPAC name of 4-bromo-2-(2-phenoxyethoxy)benzenecarbothioamide (CID 114903631) is 4-bromo-2-(2-phenoxyethoxy)benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-(2-phenoxyethoxy)benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-(2-phenoxyethoxy)benzenecarbothioamide is NC(=S)c1ccc(Br)cc1OCCOc1ccccc1.
What is the InChIKey of 4-bromo-2-(2-phenoxyethoxy)benzenecarbothioamide?
The InChIKey is OCCPBKNWTAQAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2S/c16-11-6-7-13(15(17)20)14(10-11)19-9-8-18-12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H2,17,20).
What are the key properties of 4-bromo-2-(2-phenoxyethoxy)benzenecarbothioamide?
4-bromo-2-(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 4-bromo-2-(2-phenoxyethoxy)benzenecarbothioamide is sourced from PubChem (CID 114903631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).