3-bromo-4-(4-ethyl-2-methoxyphenoxy)benzenecarbothioamide

C16H16BrNO2S — CID 107664923

IUPAC3-bromo-4-(4-ethyl-2-methoxyphenoxy)benzenecarbothioamide
SMILESCCc1ccc(Oc2ccc(C(N)=S)cc2Br)c(OC)c1
InChIInChI=1S/C16H16BrNO2S/c1-3-10-4-6-14(15(8-10)19-2)20-13-7-5-11(16(18)21)9-12(13)17/h4-9H,3H2,1-2H3,(H2,18,21)
InChIKeyAOWMQSNUAGZECW-UHFFFAOYSA-N
MW366.28 g/mol
LogP4.45
Rot. Bonds5

About 3-bromo-4-(4-ethyl-2-methoxyphenoxy)benzenecarbothioamide

3-bromo-4-(4-ethyl-2-methoxyphenoxy)benzenecarbothioamide (PubChem CID 107664923) has the molecular formula C16H16BrNO2S and a molecular weight of 366.28 g/mol. Its IUPAC name is 3-bromo-4-(4-ethyl-2-methoxyphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-(4-ethyl-2-methoxyphenoxy)benzenecarbothioamide
PubChem CID107664923
Molecular FormulaC16H16BrNO2S
Molecular Weight366.28 g/mol
Exact Mass365.01
IUPAC Name3-bromo-4-(4-ethyl-2-methoxyphenoxy)benzenecarbothioamide
SMILESCCc1ccc(Oc2ccc(C(N)=S)cc2Br)c(OC)c1
InChIInChI=1S/C16H16BrNO2S/c1-3-10-4-6-14(15(8-10)19-2)20-13-7-5-11(16(18)21)9-12(13)17/h4-9H,3H2,1-2H3,(H2,18,21)
InChIKeyAOWMQSNUAGZECW-UHFFFAOYSA-N
XLogP4.45
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 54.45
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

2-(4-ethyl-2-methoxyphenoxy)-5-fluorobenzenecarbothioamide
CID 107664916
3-bromo-4-(2-bromo-4-methylphenoxy)benzenecarbothioamide
CID 82804196
3-(4-ethyl-2-methoxyphenoxy)pyridine-4-carbothioamide
CID 107664918
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 4-ethylbenzoate
CID 16525161
3-bromo-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide
CID 82804589
3-bromo-4-(4-fluoro-2-methylphenoxy)benzenecarbothioamide
CID 82804683
4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 62970187
3-(4-ethyl-2-methoxyphenoxy)propanethioamide
CID 107664967
[2-(2,5-diethylphenyl)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 7648041
3-bromo-4-butoxy-5-methoxybenzenecarbothioamide
CID 7745270
3-bromo-4-propan-2-yloxybenzenecarbothioamide
CID 82804581
3-bromo-4-(4-methylsulfanylphenoxy)benzenecarbothioamide
CID 82803754

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-ethyl-2-methoxyphenoxy)benzenecarbothioamide?
The IUPAC name of 3-bromo-4-(4-ethyl-2-methoxyphenoxy)benzenecarbothioamide (CID 107664923) is 3-bromo-4-(4-ethyl-2-methoxyphenoxy)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-(4-ethyl-2-methoxyphenoxy)benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-(4-ethyl-2-methoxyphenoxy)benzenecarbothioamide is CCc1ccc(Oc2ccc(C(N)=S)cc2Br)c(OC)c1.
What is the InChIKey of 3-bromo-4-(4-ethyl-2-methoxyphenoxy)benzenecarbothioamide?
The InChIKey is AOWMQSNUAGZECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2S/c1-3-10-4-6-14(15(8-10)19-2)20-13-7-5-11(16(18)21)9-12(13)17/h4-9H,3H2,1-2H3,(H2,18,21).
What are the key properties of 3-bromo-4-(4-ethyl-2-methoxyphenoxy)benzenecarbothioamide?
3-bromo-4-(4-ethyl-2-methoxyphenoxy)benzenecarbothioamide has a molecular weight of 366.28 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-ethyl-2-methoxyphenoxy)benzenecarbothioamide is sourced from PubChem (CID 107664923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).