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

C23H23NO3S — CID 22681369

IUPAC3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzenecarbothioamide
SMILESCCOc1cc(C(N)=S)ccc1OCCOc1ccccc1-c1ccccc1
InChIInChI=1S/C23H23NO3S/c1-2-25-22-16-18(23(24)28)12-13-21(22)27-15-14-26-20-11-7-6-10-19(20)17-8-4-3-5-9-17/h3-13,16H,2,14-15H2,1H3,(H2,24,28)
InChIKeyZQWXKQUGUPIYSZ-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.84
Rot. Bonds9

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

3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzenecarbothioamide (PubChem CID 22681369) has the molecular formula C23H23NO3S and a molecular weight of 393.51 g/mol. Its IUPAC name is 3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzenecarbothioamide
PubChem CID22681369
Molecular FormulaC23H23NO3S
Molecular Weight393.51 g/mol
Exact Mass393.14
IUPAC Name3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzenecarbothioamide
SMILESCCOc1cc(C(N)=S)ccc1OCCOc1ccccc1-c1ccccc1
InChIInChI=1S/C23H23NO3S/c1-2-25-22-16-18(23(24)28)12-13-21(22)27-15-14-26-20-11-7-6-10-19(20)17-8-4-3-5-9-17/h3-13,16H,2,14-15H2,1H3,(H2,24,28)
InChIKeyZQWXKQUGUPIYSZ-UHFFFAOYSA-N
XLogP4.84
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.84
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-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzoic acid
CID 20986005
3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzaldehyde
CID 22681141
4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide
CID 20985963
5-chloro-2-[2-(2-ethoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20993126
1-ethoxy-2-[4-(4-phenylphenyl)phenyl]benzene
CID 151505413
3-(2-phenylphenoxy)propanethioamide
CID 7745595
4-methoxy-3-[2-(2-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20987436
4-[(2-chlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide
CID 20988219
4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide
CID 20989241
3-ethoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide
CID 20993050
3-ethoxy-4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide
CID 20984163
3-ethoxy-4-(2-methoxypropoxy)benzenecarbothioamide
CID 113382777

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzenecarbothioamide (CID 22681369) is 3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzenecarbothioamide is CCOc1cc(C(N)=S)ccc1OCCOc1ccccc1-c1ccccc1.
What is the InChIKey of 3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzenecarbothioamide?
The InChIKey is ZQWXKQUGUPIYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3S/c1-2-25-22-16-18(23(24)28)12-13-21(22)27-15-14-26-20-11-7-6-10-19(20)17-8-4-3-5-9-17/h3-13,16H,2,14-15H2,1H3,(H2,24,28).
What are the key properties of 3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzenecarbothioamide?
3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzenecarbothioamide has a molecular weight of 393.51 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 22681369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).