5-bromo-2-[2-(2,4-dimethylphenoxy)ethoxy]benzenecarbothioamide

C17H18BrNO2S — CID 20992906

IUPAC5-bromo-2-[2-(2,4-dimethylphenoxy)ethoxy]benzenecarbothioamide
SMILESCc1ccc(OCCOc2ccc(Br)cc2C(N)=S)c(C)c1
InChIInChI=1S/C17H18BrNO2S/c1-11-3-5-15(12(2)9-11)20-7-8-21-16-6-4-13(18)10-14(16)17(19)22/h3-6,9-10H,7-8H2,1-2H3,(H2,19,22)
InChIKeyFJKOYHFUSSJQBP-UHFFFAOYSA-N
MW380.31 g/mol
LogP4.16
Rot. Bonds6

About 5-bromo-2-[2-(2,4-dimethylphenoxy)ethoxy]benzenecarbothioamide

5-bromo-2-[2-(2,4-dimethylphenoxy)ethoxy]benzenecarbothioamide (PubChem CID 20992906) has the molecular formula C17H18BrNO2S and a molecular weight of 380.31 g/mol. Its IUPAC name is 5-bromo-2-[2-(2,4-dimethylphenoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[2-(2,4-dimethylphenoxy)ethoxy]benzenecarbothioamide
PubChem CID20992906
Molecular FormulaC17H18BrNO2S
Molecular Weight380.31 g/mol
Exact Mass379.02
IUPAC Name5-bromo-2-[2-(2,4-dimethylphenoxy)ethoxy]benzenecarbothioamide
SMILESCc1ccc(OCCOc2ccc(Br)cc2C(N)=S)c(C)c1
InChIInChI=1S/C17H18BrNO2S/c1-11-3-5-15(12(2)9-11)20-7-8-21-16-6-4-13(18)10-14(16)17(19)22/h3-6,9-10H,7-8H2,1-2H3,(H2,19,22)
InChIKeyFJKOYHFUSSJQBP-UHFFFAOYSA-N
XLogP4.16
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 54.16
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-[2-(4-bromo-2-methylphenoxy)ethoxy]benzenecarbothioamide
CID 63216877
5-bromo-2-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide
CID 83145035
5-bromo-2-(5-hydroxypentoxy)benzenecarbothioamide
CID 83145351
5-bromo-2-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 20992605
5-bromo-2-(2-bromo-4-methylphenoxy)benzenecarbothioamide
CID 114892224
5-bromo-2-(2-ethylsulfonylethoxy)benzenecarbothioamide
CID 83144929
5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenecarbothioamide
CID 114017189
ethyl 6-(4-bromo-2-carbamothioylphenoxy)hexanoate
CID 83136096
5-bromo-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 102740127
5-bromo-2-(2-bromo-4-methylanilino)benzenecarbothioamide
CID 114891146
5-bromo-2-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide
CID 83146040
5-bromo-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoic acid
CID 54854465

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(2,4-dimethylphenoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[2-(2,4-dimethylphenoxy)ethoxy]benzenecarbothioamide (CID 20992906) is 5-bromo-2-[2-(2,4-dimethylphenoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[2-(2,4-dimethylphenoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[2-(2,4-dimethylphenoxy)ethoxy]benzenecarbothioamide is Cc1ccc(OCCOc2ccc(Br)cc2C(N)=S)c(C)c1.
What is the InChIKey of 5-bromo-2-[2-(2,4-dimethylphenoxy)ethoxy]benzenecarbothioamide?
The InChIKey is FJKOYHFUSSJQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2S/c1-11-3-5-15(12(2)9-11)20-7-8-21-16-6-4-13(18)10-14(16)17(19)22/h3-6,9-10H,7-8H2,1-2H3,(H2,19,22).
What are the key properties of 5-bromo-2-[2-(2,4-dimethylphenoxy)ethoxy]benzenecarbothioamide?
5-bromo-2-[2-(2,4-dimethylphenoxy)ethoxy]benzenecarbothioamide has a molecular weight of 380.31 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(2,4-dimethylphenoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 20992906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).