3-[2-(2,5-dimethylphenoxy)ethoxy]benzenecarbothioamide

C17H19NO2S — CID 20992152

IUPAC3-[2-(2,5-dimethylphenoxy)ethoxy]benzenecarbothioamide
SMILESCc1ccc(C)c(OCCOc2cccc(C(N)=S)c2)c1
InChIInChI=1S/C17H19NO2S/c1-12-6-7-13(2)16(10-12)20-9-8-19-15-5-3-4-14(11-15)17(18)21/h3-7,10-11H,8-9H2,1-2H3,(H2,18,21)
InChIKeyATRBIJDMAZEVOU-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.40
Rot. Bonds6

About 3-[2-(2,5-dimethylphenoxy)ethoxy]benzenecarbothioamide

3-[2-(2,5-dimethylphenoxy)ethoxy]benzenecarbothioamide (PubChem CID 20992152) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 3-[2-(2,5-dimethylphenoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[2-(2,5-dimethylphenoxy)ethoxy]benzenecarbothioamide
PubChem CID20992152
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name3-[2-(2,5-dimethylphenoxy)ethoxy]benzenecarbothioamide
SMILESCc1ccc(C)c(OCCOc2cccc(C(N)=S)c2)c1
InChIInChI=1S/C17H19NO2S/c1-12-6-7-13(2)16(10-12)20-9-8-19-15-5-3-4-14(11-15)17(18)21/h3-7,10-11H,8-9H2,1-2H3,(H2,18,21)
InChIKeyATRBIJDMAZEVOU-UHFFFAOYSA-N
XLogP3.40
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.40
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

3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]benzenecarbothioamide
CID 22683901
3-[3-(2-methylphenoxy)propoxy]benzenecarbothioamide
CID 43290985
3-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683307
4-methyl-3-(3-phenoxypropoxy)benzenecarbothioamide
CID 107656189
3-[2-(2,5-dimethylphenoxy)ethoxy]-N-(2-methoxyethyl)benzamide
CID 13387117
3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20985322
4-methoxy-3-[2-(3-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20984249
3-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide
CID 63647649
3-[2-(3-ethylphenoxy)ethoxy]benzenecarbothioamide
CID 43291286
3-[2-(2,6-difluorophenoxy)ethoxy]benzenecarbothioamide
CID 81264858
3-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936296
[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methanamine
CID 20988768

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethylphenoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 3-[2-(2,5-dimethylphenoxy)ethoxy]benzenecarbothioamide (CID 20992152) is 3-[2-(2,5-dimethylphenoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[2-(2,5-dimethylphenoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 3-[2-(2,5-dimethylphenoxy)ethoxy]benzenecarbothioamide is Cc1ccc(C)c(OCCOc2cccc(C(N)=S)c2)c1.
What is the InChIKey of 3-[2-(2,5-dimethylphenoxy)ethoxy]benzenecarbothioamide?
The InChIKey is ATRBIJDMAZEVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-12-6-7-13(2)16(10-12)20-9-8-19-15-5-3-4-14(11-15)17(18)21/h3-7,10-11H,8-9H2,1-2H3,(H2,18,21).
What are the key properties of 3-[2-(2,5-dimethylphenoxy)ethoxy]benzenecarbothioamide?
3-[2-(2,5-dimethylphenoxy)ethoxy]benzenecarbothioamide has a molecular weight of 301.41 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dimethylphenoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 20992152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).