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

C17H19NO3S — CID 20987436

IUPAC4-methoxy-3-[2-(2-methylphenoxy)ethoxy]benzenecarbothioamide
SMILESCOc1ccc(C(N)=S)cc1OCCOc1ccccc1C
InChIInChI=1S/C17H19NO3S/c1-12-5-3-4-6-14(12)20-9-10-21-16-11-13(17(18)22)7-8-15(16)19-2/h3-8,11H,9-10H2,1-2H3,(H2,18,22)
InChIKeyJTBQCHSBXOSFDB-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.10
Rot. Bonds7

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

4-methoxy-3-[2-(2-methylphenoxy)ethoxy]benzenecarbothioamide (PubChem CID 20987436) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 4-methoxy-3-[2-(2-methylphenoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-methoxy-3-[2-(2-methylphenoxy)ethoxy]benzenecarbothioamide
PubChem CID20987436
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name4-methoxy-3-[2-(2-methylphenoxy)ethoxy]benzenecarbothioamide
SMILESCOc1ccc(C(N)=S)cc1OCCOc1ccccc1C
InChIInChI=1S/C17H19NO3S/c1-12-5-3-4-6-14(12)20-9-10-21-16-11-13(17(18)22)7-8-15(16)19-2/h3-8,11H,9-10H2,1-2H3,(H2,18,22)
InChIKeyJTBQCHSBXOSFDB-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

4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzenecarbothioamide
CID 22681311
4-methoxy-3-[2-(3-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20984249
3-[3-(2-methylphenoxy)propoxy]benzenecarbothioamide
CID 43290985
3-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683307
3-[2-(dimethylamino)ethoxy]-4-methoxybenzenecarbothioamide
CID 22685297
4-(2-hydroxyethoxy)-3-methylbenzenecarbothioamide
CID 60928966
4-(2-fluoroethoxy)-3-methoxybenzenecarbothioamide
CID 80693896
4-methyl-3-(3-phenoxypropoxy)benzenecarbothioamide
CID 107656189
[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methanamine
CID 22681699
4-(6-hydroxyhexoxy)-3-methoxybenzenecarbothioamide
CID 107703833
4-methoxy-3-[(4-methylphenyl)methoxy]benzenecarbothioamide
CID 22681441
3-methoxy-4-phenylmethoxybenzenecarbothioamide
CID 7745260

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[2-(2-methylphenoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 4-methoxy-3-[2-(2-methylphenoxy)ethoxy]benzenecarbothioamide (CID 20987436) is 4-methoxy-3-[2-(2-methylphenoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 4-methoxy-3-[2-(2-methylphenoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 4-methoxy-3-[2-(2-methylphenoxy)ethoxy]benzenecarbothioamide is COc1ccc(C(N)=S)cc1OCCOc1ccccc1C.
What is the InChIKey of 4-methoxy-3-[2-(2-methylphenoxy)ethoxy]benzenecarbothioamide?
The InChIKey is JTBQCHSBXOSFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-12-5-3-4-6-14(12)20-9-10-21-16-11-13(17(18)22)7-8-15(16)19-2/h3-8,11H,9-10H2,1-2H3,(H2,18,22).
What are the key properties of 4-methoxy-3-[2-(2-methylphenoxy)ethoxy]benzenecarbothioamide?
4-methoxy-3-[2-(2-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-3-[2-(2-methylphenoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 20987436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).