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

C17H19NO4S — CID 20984249

IUPAC4-methoxy-3-[2-(3-methoxyphenoxy)ethoxy]benzenecarbothioamide
SMILESCOc1cccc(OCCOc2cc(C(N)=S)ccc2OC)c1
InChIInChI=1S/C17H19NO4S/c1-19-13-4-3-5-14(11-13)21-8-9-22-16-10-12(17(18)23)6-7-15(16)20-2/h3-7,10-11H,8-9H2,1-2H3,(H2,18,23)
InChIKeyGPWGRTDMXTZSFV-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.80
Rot. Bonds8

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

4-methoxy-3-[2-(3-methoxyphenoxy)ethoxy]benzenecarbothioamide (PubChem CID 20984249) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 4-methoxy-3-[2-(3-methoxyphenoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-methoxy-3-[2-(3-methoxyphenoxy)ethoxy]benzenecarbothioamide
PubChem CID20984249
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name4-methoxy-3-[2-(3-methoxyphenoxy)ethoxy]benzenecarbothioamide
SMILESCOc1cccc(OCCOc2cc(C(N)=S)ccc2OC)c1
InChIInChI=1S/C17H19NO4S/c1-19-13-4-3-5-14(11-13)21-8-9-22-16-10-12(17(18)23)6-7-15(16)20-2/h3-7,10-11H,8-9H2,1-2H3,(H2,18,23)
InChIKeyGPWGRTDMXTZSFV-UHFFFAOYSA-N
XLogP2.80
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20987436
3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20985322
4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzenecarbothioamide
CID 22681311
4-(3-methoxyphenoxy)-3-methylbenzenecarbothioamide
CID 54933965
4-[(3-methoxyphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482204
3-[2-(2,5-dimethylphenoxy)ethoxy]benzenecarbothioamide
CID 20992152
3-[2-(dimethylamino)ethoxy]-4-methoxybenzenecarbothioamide
CID 22685297
3-[3-(2-methylphenoxy)propoxy]benzenecarbothioamide
CID 43290985
4-(2-fluoroethoxy)-3-methoxybenzenecarbothioamide
CID 80693896
4-methyl-3-(3-phenoxypropoxy)benzenecarbothioamide
CID 107656189
6-(3-methoxyphenoxy)pyridine-3-carbothioamide
CID 24697882

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[2-(3-methoxyphenoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 4-methoxy-3-[2-(3-methoxyphenoxy)ethoxy]benzenecarbothioamide (CID 20984249) is 4-methoxy-3-[2-(3-methoxyphenoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 4-methoxy-3-[2-(3-methoxyphenoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 4-methoxy-3-[2-(3-methoxyphenoxy)ethoxy]benzenecarbothioamide is COc1cccc(OCCOc2cc(C(N)=S)ccc2OC)c1.
What is the InChIKey of 4-methoxy-3-[2-(3-methoxyphenoxy)ethoxy]benzenecarbothioamide?
The InChIKey is GPWGRTDMXTZSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-19-13-4-3-5-14(11-13)21-8-9-22-16-10-12(17(18)23)6-7-15(16)20-2/h3-7,10-11H,8-9H2,1-2H3,(H2,18,23).
What are the key properties of 4-methoxy-3-[2-(3-methoxyphenoxy)ethoxy]benzenecarbothioamide?
4-methoxy-3-[2-(3-methoxyphenoxy)ethoxy]benzenecarbothioamide has a molecular weight of 333.41 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[2-(3-methoxyphenoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 20984249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).