4-(3-bromophenoxy)butanethioamide

C10H12BrNOS — CID 24706403

IUPAC4-(3-bromophenoxy)butanethioamide
SMILESNC(=S)CCCOc1cccc(Br)c1
InChIInChI=1S/C10H12BrNOS/c11-8-3-1-4-9(7-8)13-6-2-5-10(12)14/h1,3-4,7H,2,5-6H2,(H2,12,14)
InChIKeyIJHIKGSTZZOFLJ-UHFFFAOYSA-N
MW274.18 g/mol
LogP2.89
Rot. Bonds5

About 4-(3-bromophenoxy)butanethioamide

4-(3-bromophenoxy)butanethioamide (PubChem CID 24706403) has the molecular formula C10H12BrNOS and a molecular weight of 274.18 g/mol. Its IUPAC name is 4-(3-bromophenoxy)butanethioamide.

Molecular Properties

Compound Name4-(3-bromophenoxy)butanethioamide
PubChem CID24706403
Molecular FormulaC10H12BrNOS
Molecular Weight274.18 g/mol
Exact Mass272.98
IUPAC Name4-(3-bromophenoxy)butanethioamide
SMILESNC(=S)CCCOc1cccc(Br)c1
InChIInChI=1S/C10H12BrNOS/c11-8-3-1-4-9(7-8)13-6-2-5-10(12)14/h1,3-4,7H,2,5-6H2,(H2,12,14)
InChIKeyIJHIKGSTZZOFLJ-UHFFFAOYSA-N
XLogP2.89
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-(3-bromophenoxy)propane-1-thiol
CID 79019350
3-[2-(3-bromophenoxy)ethoxy]phenol
CID 39445112
3-(3-methylphenoxy)propanethioamide
CID 7745599
4-[2-(3-bromophenoxy)ethoxy]benzamide
CID 26217003
N-(2-amino-2-oxo-1-phenylethyl)-4-(3-bromophenoxy)butanamide
CID 51308711
4-(3-bromophenoxy)-N-butan-2-ylbutanamide
CID 112759657
1-bromo-3-(10,10,10-trifluorodecoxy)benzene
CID 151626696
4-(3-bromophenoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 112760327
4-(3-bromophenoxy)-N-tert-butylbutanamide
CID 112763236
4-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarbothioamide
CID 62970184
1-bromo-3-(4-methylpentoxy)benzene
CID 83156174
[4-[2-(3-bromophenoxy)ethoxy]phenyl]methanamine
CID 43531130

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenoxy)butanethioamide?
The IUPAC name of 4-(3-bromophenoxy)butanethioamide (CID 24706403) is 4-(3-bromophenoxy)butanethioamide.
What is the SMILES notation for 4-(3-bromophenoxy)butanethioamide?
The canonical SMILES for 4-(3-bromophenoxy)butanethioamide is NC(=S)CCCOc1cccc(Br)c1.
What is the InChIKey of 4-(3-bromophenoxy)butanethioamide?
The InChIKey is IJHIKGSTZZOFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNOS/c11-8-3-1-4-9(7-8)13-6-2-5-10(12)14/h1,3-4,7H,2,5-6H2,(H2,12,14).
What are the key properties of 4-(3-bromophenoxy)butanethioamide?
4-(3-bromophenoxy)butanethioamide has a molecular weight of 274.18 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenoxy)butanethioamide is sourced from PubChem (CID 24706403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).