4-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide

C17H19NO3S — CID 22685383

IUPAC4-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(OCCOc2ccc(C)cc2)c1
InChIInChI=1S/C17H19NO3S/c1-12-3-5-13(6-4-12)20-9-10-21-16-11-14(19-2)7-8-15(16)17(18)22/h3-8,11H,9-10H2,1-2H3,(H2,18,22)
InChIKeyUOPIHXPLVSJVTR-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.10
Rot. Bonds7

About 4-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide

4-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide (PubChem CID 22685383) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 4-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide
PubChem CID22685383
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name4-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(OCCOc2ccc(C)cc2)c1
InChIInChI=1S/C17H19NO3S/c1-12-3-5-13(6-4-12)20-9-10-21-16-11-14(19-2)7-8-15(16)17(18)22/h3-8,11H,9-10H2,1-2H3,(H2,18,22)
InChIKeyUOPIHXPLVSJVTR-UHFFFAOYSA-N
XLogP3.10
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.10
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

2-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzenecarbothioamide
CID 20990454
2-[2-(4-fluorophenoxy)ethoxy]-4-methoxybenzenecarbothioamide
CID 22680268
2-[2-(4-ethylphenoxy)ethoxy]-4-methoxybenzenecarbothioamide
CID 22680564
2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20990101
4-methoxy-2-(2-phenoxyethoxy)benzamide
CID 18085843
1-methoxy-4-[2-(4-methylphenoxy)ethoxy]benzene
CID 2284217
2-(5-hydroxypentoxy)-4-methylbenzenecarbothioamide
CID 114216688
4-methoxy-2-(2-methylphenoxy)benzenecarbothioamide
CID 81303184
2-[3-(4-chlorophenoxy)propoxy]-4-methoxybenzamide
CID 18198727
4-methoxy-2-(4-methylanilino)benzenecarbothioamide
CID 81306668
4-bromo-2-(2-phenoxyethoxy)benzenecarbothioamide
CID 114903631
2-cyclobutyloxy-4-methoxybenzenecarbothioamide
CID 81302804

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 4-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide (CID 22685383) is 4-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 4-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 4-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide is COc1ccc(C(N)=S)c(OCCOc2ccc(C)cc2)c1.
What is the InChIKey of 4-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide?
The InChIKey is UOPIHXPLVSJVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-12-3-5-13(6-4-12)20-9-10-21-16-11-14(19-2)7-8-15(16)17(18)22/h3-8,11H,9-10H2,1-2H3,(H2,18,22).
What are the key properties of 4-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide?
4-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide has a molecular weight of 317.41 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 22685383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).