3-[(4-methoxyphenyl)methoxy]-4-methylbenzenecarbothioamide

C16H17NO2S — CID 107656366

IUPAC3-[(4-methoxyphenyl)methoxy]-4-methylbenzenecarbothioamide
SMILESCOc1ccc(COc2cc(C(N)=S)ccc2C)cc1
InChIInChI=1S/C16H17NO2S/c1-11-3-6-13(16(17)20)9-15(11)19-10-12-4-7-14(18-2)8-5-12/h3-9H,10H2,1-2H3,(H2,17,20)
InChIKeyXVBWLVRQLMTYIY-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.22
Rot. Bonds5

About 3-[(4-methoxyphenyl)methoxy]-4-methylbenzenecarbothioamide

3-[(4-methoxyphenyl)methoxy]-4-methylbenzenecarbothioamide (PubChem CID 107656366) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methoxy]-4-methylbenzenecarbothioamide.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methoxy]-4-methylbenzenecarbothioamide
PubChem CID107656366
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name3-[(4-methoxyphenyl)methoxy]-4-methylbenzenecarbothioamide
SMILESCOc1ccc(COc2cc(C(N)=S)ccc2C)cc1
InChIInChI=1S/C16H17NO2S/c1-11-3-6-13(16(17)20)9-15(11)19-10-12-4-7-14(18-2)8-5-12/h3-9H,10H2,1-2H3,(H2,17,20)
InChIKeyXVBWLVRQLMTYIY-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'}

Analyze 3-[(4-methoxyphenyl)methoxy]-4-methylbenzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-iodophenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656586
4-methoxy-3-[(4-methylphenyl)methoxy]benzenecarbothioamide
CID 22681441
3-[(3-fluorophenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656435
3-methoxy-4-phenylmethoxybenzenecarbothioamide
CID 7745260
5-chloro-2-[(4-methoxyphenyl)methoxy]benzenecarbothioamide
CID 62494579
4-methyl-3-(phenylmethoxymethoxy)benzenecarbothioamide
CID 107656356
4-amino-3-[(4-methoxyphenyl)methoxy]benzamide
CID 63356500
3-fluoro-4-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide
CID 28520209
4-fluoro-3-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide
CID 28555463
3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzenecarbothioamide
CID 107656268
4-[(2-amino-4-methoxyphenoxy)methyl]benzamide
CID 24689715
[4-[(4-methoxyphenyl)methoxy]-3-methylphenyl]methanamine
CID 54934427

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methoxy]-4-methylbenzenecarbothioamide?
The IUPAC name of 3-[(4-methoxyphenyl)methoxy]-4-methylbenzenecarbothioamide (CID 107656366) is 3-[(4-methoxyphenyl)methoxy]-4-methylbenzenecarbothioamide.
What is the SMILES notation for 3-[(4-methoxyphenyl)methoxy]-4-methylbenzenecarbothioamide?
The canonical SMILES for 3-[(4-methoxyphenyl)methoxy]-4-methylbenzenecarbothioamide is COc1ccc(COc2cc(C(N)=S)ccc2C)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methoxy]-4-methylbenzenecarbothioamide?
The InChIKey is XVBWLVRQLMTYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-11-3-6-13(16(17)20)9-15(11)19-10-12-4-7-14(18-2)8-5-12/h3-9H,10H2,1-2H3,(H2,17,20).
What are the key properties of 3-[(4-methoxyphenyl)methoxy]-4-methylbenzenecarbothioamide?
3-[(4-methoxyphenyl)methoxy]-4-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 3-[(4-methoxyphenyl)methoxy]-4-methylbenzenecarbothioamide is sourced from PubChem (CID 107656366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).