4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide

C19H23NO3S — CID 20985963

IUPAC4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide
SMILESCCOc1cc(C(N)=S)ccc1OCCOc1cc(C)cc(C)c1
InChIInChI=1S/C19H23NO3S/c1-4-21-18-12-15(19(20)24)5-6-17(18)23-8-7-22-16-10-13(2)9-14(3)11-16/h5-6,9-12H,4,7-8H2,1-3H3,(H2,20,24)
InChIKeyFWVLFLYOFCGRNG-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.79
Rot. Bonds8

About 4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide

4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide (PubChem CID 20985963) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is 4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide
PubChem CID20985963
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide
SMILESCCOc1cc(C(N)=S)ccc1OCCOc1cc(C)cc(C)c1
InChIInChI=1S/C19H23NO3S/c1-4-21-18-12-15(19(20)24)5-6-17(18)23-8-7-22-16-10-13(2)9-14(3)11-16/h5-6,9-12H,4,7-8H2,1-3H3,(H2,20,24)
InChIKeyFWVLFLYOFCGRNG-UHFFFAOYSA-N
XLogP3.79
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.79
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

4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide
CID 20989241
3-ethoxy-4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide
CID 20984163
3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzenecarbothioamide
CID 22681369
5-chloro-2-[2-(3,5-dimethylphenoxy)ethoxy]benzenecarbothioamide
CID 20990151
3-ethoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide
CID 20993050
3-ethoxy-4-(2-methoxypropoxy)benzenecarbothioamide
CID 113382777
4-methoxy-3-[2-(3-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20984249
[(Z)-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea
CID 6144098
4-methoxy-3-[2-(2-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20987436
3-(4-carbamothioyl-2-ethoxyphenoxy)-2,2-dimethylpropanoic acid
CID 79623798
ethyl 2-(4-carbamothioyl-2-ethoxyphenoxy)butanoate
CID 64663367
4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide
CID 20988291

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide?
The IUPAC name of 4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide (CID 20985963) is 4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide.
What is the SMILES notation for 4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide?
The canonical SMILES for 4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide is CCOc1cc(C(N)=S)ccc1OCCOc1cc(C)cc(C)c1.
What is the InChIKey of 4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide?
The InChIKey is FWVLFLYOFCGRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-4-21-18-12-15(19(20)24)5-6-17(18)23-8-7-22-16-10-13(2)9-14(3)11-16/h5-6,9-12H,4,7-8H2,1-3H3,(H2,20,24).
What are the key properties of 4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide?
4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide has a molecular weight of 345.46 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide is sourced from PubChem (CID 20985963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).