3-ethoxy-4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide

C21H27NO3S — CID 20984163

IUPAC3-ethoxy-4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide
SMILESCCOc1cc(C(N)=S)ccc1OCCOc1ccc(C(C)C)c(C)c1
InChIInChI=1S/C21H27NO3S/c1-5-23-20-13-16(21(22)26)6-9-19(20)25-11-10-24-17-7-8-18(14(2)3)15(4)12-17/h6-9,12-14H,5,10-11H2,1-4H3,(H2,22,26)
InChIKeyUIYCEIQRGGMZDO-UHFFFAOYSA-N
MW373.52 g/mol
LogP4.61
Rot. Bonds9

About 3-ethoxy-4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide

3-ethoxy-4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide (PubChem CID 20984163) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is 3-ethoxy-4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-ethoxy-4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide
PubChem CID20984163
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name3-ethoxy-4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide
SMILESCCOc1cc(C(N)=S)ccc1OCCOc1ccc(C(C)C)c(C)c1
InChIInChI=1S/C21H27NO3S/c1-5-23-20-13-16(21(22)26)6-9-19(20)25-11-10-24-17-7-8-18(14(2)3)15(4)12-17/h6-9,12-14H,5,10-11H2,1-4H3,(H2,22,26)
InChIKeyUIYCEIQRGGMZDO-UHFFFAOYSA-N
XLogP4.61
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 54.61
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

4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide
CID 22680521
4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide
CID 20989241
4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide
CID 20985963
3-ethoxy-4-(2-methoxypropoxy)benzenecarbothioamide
CID 113382777
[3-methoxy-4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]phenyl]methanamine
CID 22687249
4-methoxy-3-[2-(3-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20984249
3-ethoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide
CID 20993050
3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzenecarbothioamide
CID 22681369
3-(3-methyl-4-propan-2-ylphenoxy)propan-1-ol
CID 43509991
ethyl 2-(4-carbamothioyl-2-ethoxyphenoxy)butanoate
CID 64663367
4-methyl-3-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 107656607
4-[2-(4-chloro-3-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20988326

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 3-ethoxy-4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide (CID 20984163) is 3-ethoxy-4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 3-ethoxy-4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 3-ethoxy-4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide is CCOc1cc(C(N)=S)ccc1OCCOc1ccc(C(C)C)c(C)c1.
What is the InChIKey of 3-ethoxy-4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide?
The InChIKey is UIYCEIQRGGMZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-5-23-20-13-16(21(22)26)6-9-19(20)25-11-10-24-17-7-8-18(14(2)3)15(4)12-17/h6-9,12-14H,5,10-11H2,1-4H3,(H2,22,26).
What are the key properties of 3-ethoxy-4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide?
3-ethoxy-4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide has a molecular weight of 373.52 g/mol, XLogP of 4.61, 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-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 20984163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).