4-[(3-methoxyphenoxy)methyl]-3-methylbenzenecarbothioamide

C16H17NO2S — CID 114482204

IUPAC4-[(3-methoxyphenoxy)methyl]-3-methylbenzenecarbothioamide
SMILESCOc1cccc(OCc2ccc(C(N)=S)cc2C)c1
InChIInChI=1S/C16H17NO2S/c1-11-8-12(16(17)20)6-7-13(11)10-19-15-5-3-4-14(9-15)18-2/h3-9H,10H2,1-2H3,(H2,17,20)
InChIKeyQRYNVLPUJMXDGM-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.22
Rot. Bonds5

About 4-[(3-methoxyphenoxy)methyl]-3-methylbenzenecarbothioamide

4-[(3-methoxyphenoxy)methyl]-3-methylbenzenecarbothioamide (PubChem CID 114482204) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 4-[(3-methoxyphenoxy)methyl]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[(3-methoxyphenoxy)methyl]-3-methylbenzenecarbothioamide
PubChem CID114482204
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name4-[(3-methoxyphenoxy)methyl]-3-methylbenzenecarbothioamide
SMILESCOc1cccc(OCc2ccc(C(N)=S)cc2C)c1
InChIInChI=1S/C16H17NO2S/c1-11-8-12(16(17)20)6-7-13(11)10-19-15-5-3-4-14(9-15)18-2/h3-9H,10H2,1-2H3,(H2,17,20)
InChIKeyQRYNVLPUJMXDGM-UHFFFAOYSA-N
XLogP3.22
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(3-ethylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482207
4-[(2,6-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482196
4-[(3,4-dichlorophenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482249
4-[(2,3-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482203
3-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide
CID 65323381
4-(3-methoxyphenoxy)-3-methylbenzenecarbothioamide
CID 54933965
4-methoxy-3-[2-(3-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20984249
4-[(5-fluoro-2-methylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 102981851
4-[(5-bromo-3-pyridinyl)oxymethyl]-3-methylbenzenecarbothioamide
CID 114482278
4-[(3-methoxyphenyl)methoxy]-2-methylbenzenecarbothioamide
CID 81277331
4-[(3-fluorophenoxy)methyl]-3-methylbenzamide
CID 114486229
2-[(4-carbamothioyl-2-methylphenyl)methoxy]benzamide
CID 114482179

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenoxy)methyl]-3-methylbenzenecarbothioamide?
The IUPAC name of 4-[(3-methoxyphenoxy)methyl]-3-methylbenzenecarbothioamide (CID 114482204) is 4-[(3-methoxyphenoxy)methyl]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[(3-methoxyphenoxy)methyl]-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-[(3-methoxyphenoxy)methyl]-3-methylbenzenecarbothioamide is COc1cccc(OCc2ccc(C(N)=S)cc2C)c1.
What is the InChIKey of 4-[(3-methoxyphenoxy)methyl]-3-methylbenzenecarbothioamide?
The InChIKey is QRYNVLPUJMXDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-11-8-12(16(17)20)6-7-13(11)10-19-15-5-3-4-14(9-15)18-2/h3-9H,10H2,1-2H3,(H2,17,20).
What are the key properties of 4-[(3-methoxyphenoxy)methyl]-3-methylbenzenecarbothioamide?
4-[(3-methoxyphenoxy)methyl]-3-methylbenzenecarbothioamide has a molecular weight of 287.38 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyphenoxy)methyl]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 114482204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).