3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide

C16H17NO3S — CID 20985322

IUPAC3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
SMILESCOc1ccc(OCCOc2cccc(C(N)=S)c2)cc1
InChIInChI=1S/C16H17NO3S/c1-18-13-5-7-14(8-6-13)19-9-10-20-15-4-2-3-12(11-15)16(17)21/h2-8,11H,9-10H2,1H3,(H2,17,21)
InChIKeyKWMWNLJONKJWFH-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.79
Rot. Bonds7

About 3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide

3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide (PubChem CID 20985322) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
PubChem CID20985322
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
SMILESCOc1ccc(OCCOc2cccc(C(N)=S)c2)cc1
InChIInChI=1S/C16H17NO3S/c1-18-13-5-7-14(8-6-13)19-9-10-20-15-4-2-3-12(11-15)16(17)21/h2-8,11H,9-10H2,1H3,(H2,17,21)
InChIKeyKWMWNLJONKJWFH-UHFFFAOYSA-N
XLogP2.79
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683307
4-methoxy-3-[2-(3-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20984249
3-[2-(3-ethylphenoxy)ethoxy]benzenecarbothioamide
CID 43291286
3-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936296
3-[2-(2,6-difluorophenoxy)ethoxy]benzenecarbothioamide
CID 81264858
3-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 61427151
3-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide
CID 65323381
3-(2-ethylsulfonylethoxy)benzenecarbothioamide
CID 43807796
3-[2-(2,5-dimethylphenoxy)ethoxy]benzenecarbothioamide
CID 20992152
3-[2-(4-methoxyphenoxy)ethoxy]aniline
CID 6502498
3-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide
CID 63647649
3-[3-(2-methylphenoxy)propoxy]benzenecarbothioamide
CID 43290985

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide (CID 20985322) is 3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide is COc1ccc(OCCOc2cccc(C(N)=S)c2)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide?
The InChIKey is KWMWNLJONKJWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-18-13-5-7-14(8-6-13)19-9-10-20-15-4-2-3-12(11-15)16(17)21/h2-8,11H,9-10H2,1H3,(H2,17,21).
What are the key properties of 3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide?
3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide has a molecular weight of 303.38 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 20985322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).