4-bromo-2-(3-ethoxyphenoxy)benzenecarbothioamide

C15H14BrNO2S — CID 114903739

IUPAC4-bromo-2-(3-ethoxyphenoxy)benzenecarbothioamide
SMILESCCOc1cccc(Oc2cc(Br)ccc2C(N)=S)c1
InChIInChI=1S/C15H14BrNO2S/c1-2-18-11-4-3-5-12(9-11)19-14-8-10(16)6-7-13(14)15(17)20/h3-9H,2H2,1H3,(H2,17,20)
InChIKeyITONAJOTDPFVSX-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.27
Rot. Bonds5

About 4-bromo-2-(3-ethoxyphenoxy)benzenecarbothioamide

4-bromo-2-(3-ethoxyphenoxy)benzenecarbothioamide (PubChem CID 114903739) has the molecular formula C15H14BrNO2S and a molecular weight of 352.25 g/mol. Its IUPAC name is 4-bromo-2-(3-ethoxyphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-(3-ethoxyphenoxy)benzenecarbothioamide
PubChem CID114903739
Molecular FormulaC15H14BrNO2S
Molecular Weight352.25 g/mol
Exact Mass350.99
IUPAC Name4-bromo-2-(3-ethoxyphenoxy)benzenecarbothioamide
SMILESCCOc1cccc(Oc2cc(Br)ccc2C(N)=S)c1
InChIInChI=1S/C15H14BrNO2S/c1-2-18-11-4-3-5-12(9-11)19-14-8-10(16)6-7-13(14)15(17)20/h3-9H,2H2,1H3,(H2,17,20)
InChIKeyITONAJOTDPFVSX-UHFFFAOYSA-N
XLogP4.27
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.27
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

4-bromo-2-(3-ethoxyphenoxy)benzoic acid
CID 62335777
2-chloro-4-(3-ethoxyphenoxy)benzenecarbothioamide
CID 62948319
5-bromo-2-(3-chlorophenoxy)benzenecarbothioamide
CID 114892206
2-(3-bromophenoxy)-4-chlorobenzenecarbothioamide
CID 63520335
5-bromo-2-(3-ethoxyanilino)benzenecarbothioamide
CID 114891537
4-bromo-2-(2-phenoxyethoxy)benzenecarbothioamide
CID 114903631
4-bromo-2-(4-chloro-3-fluorophenoxy)benzenecarbothioamide
CID 114903785
1-[4-bromo-2-(3-ethoxyphenoxy)phenyl]-N-methylmethanamine
CID 62336542
4-(3-ethoxyphenoxy)benzenecarbothioamide
CID 62338264
5-bromo-2-(3-fluorophenoxy)benzenecarbothioamide
CID 114892209
4-methyl-2-(3-methylphenoxy)benzenecarbothioamide
CID 62301443
5-bromo-2-(3-propan-2-ylphenoxy)benzenecarbothioamide
CID 114892189

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-ethoxyphenoxy)benzenecarbothioamide?
The IUPAC name of 4-bromo-2-(3-ethoxyphenoxy)benzenecarbothioamide (CID 114903739) is 4-bromo-2-(3-ethoxyphenoxy)benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-(3-ethoxyphenoxy)benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-(3-ethoxyphenoxy)benzenecarbothioamide is CCOc1cccc(Oc2cc(Br)ccc2C(N)=S)c1.
What is the InChIKey of 4-bromo-2-(3-ethoxyphenoxy)benzenecarbothioamide?
The InChIKey is ITONAJOTDPFVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2S/c1-2-18-11-4-3-5-12(9-11)19-14-8-10(16)6-7-13(14)15(17)20/h3-9H,2H2,1H3,(H2,17,20).
What are the key properties of 4-bromo-2-(3-ethoxyphenoxy)benzenecarbothioamide?
4-bromo-2-(3-ethoxyphenoxy)benzenecarbothioamide has a molecular weight of 352.25 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-ethoxyphenoxy)benzenecarbothioamide is sourced from PubChem (CID 114903739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).