4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzenecarbothioamide

C18H21NO3S — CID 22681311

IUPAC4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzenecarbothioamide
SMILESCOc1cc(C(N)=S)ccc1OCCOc1c(C)cccc1C
InChIInChI=1S/C18H21NO3S/c1-12-5-4-6-13(2)17(12)22-10-9-21-15-8-7-14(18(19)23)11-16(15)20-3/h4-8,11H,9-10H2,1-3H3,(H2,19,23)
InChIKeyJIMSESYXCUDWPS-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.40
Rot. Bonds7

About 4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzenecarbothioamide

4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzenecarbothioamide (PubChem CID 22681311) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzenecarbothioamide
PubChem CID22681311
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzenecarbothioamide
SMILESCOc1cc(C(N)=S)ccc1OCCOc1c(C)cccc1C
InChIInChI=1S/C18H21NO3S/c1-12-5-4-6-13(2)17(12)22-10-9-21-15-8-7-14(18(19)23)11-16(15)20-3/h4-8,11H,9-10H2,1-3H3,(H2,19,23)
InChIKeyJIMSESYXCUDWPS-UHFFFAOYSA-N
XLogP3.40
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.40
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-methoxy-3-[2-(2-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20987436
4-(6-hydroxyhexoxy)-3-methoxybenzenecarbothioamide
CID 107703833
4-(2-fluoroethoxy)-3-methoxybenzenecarbothioamide
CID 80693896
4-methoxy-3-[2-(3-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20984249
4-(3-hydroxy-3-methylbutoxy)-3-methoxybenzenecarbothioamide
CID 79355160
3-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683307
N-[2-(2,6-dimethylphenoxy)ethyl]-3,4-dimethoxybenzamide
CID 2173279
3-methoxy-4-phenylmethoxybenzenecarbothioamide
CID 7745260
4-[(2,6-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482196
4-(3-ethylsulfonylpropoxy)-3-methoxybenzenecarbothioamide
CID 65092857
3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarbothioamide
CID 63191504
3-[2-(dimethylamino)ethoxy]-4-methoxybenzenecarbothioamide
CID 22685297

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzenecarbothioamide?
The IUPAC name of 4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzenecarbothioamide (CID 22681311) is 4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzenecarbothioamide.
What is the SMILES notation for 4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzenecarbothioamide?
The canonical SMILES for 4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzenecarbothioamide is COc1cc(C(N)=S)ccc1OCCOc1c(C)cccc1C.
What is the InChIKey of 4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzenecarbothioamide?
The InChIKey is JIMSESYXCUDWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-12-5-4-6-13(2)17(12)22-10-9-21-15-8-7-14(18(19)23)11-16(15)20-3/h4-8,11H,9-10H2,1-3H3,(H2,19,23).
What are the key properties of 4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzenecarbothioamide?
4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzenecarbothioamide has a molecular weight of 331.44 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzenecarbothioamide is sourced from PubChem (CID 22681311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).