4-methoxy-3-[(4-methylphenyl)methoxy]benzenecarbothioamide

C16H17NO2S — CID 22681441

IUPAC4-methoxy-3-[(4-methylphenyl)methoxy]benzenecarbothioamide
SMILESCOc1ccc(C(N)=S)cc1OCc1ccc(C)cc1
InChIInChI=1S/C16H17NO2S/c1-11-3-5-12(6-4-11)10-19-15-9-13(16(17)20)7-8-14(15)18-2/h3-9H,10H2,1-2H3,(H2,17,20)
InChIKeyWRBFLEFUYPGZSD-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.22
Rot. Bonds5

About 4-methoxy-3-[(4-methylphenyl)methoxy]benzenecarbothioamide

4-methoxy-3-[(4-methylphenyl)methoxy]benzenecarbothioamide (PubChem CID 22681441) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 4-methoxy-3-[(4-methylphenyl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-methoxy-3-[(4-methylphenyl)methoxy]benzenecarbothioamide
PubChem CID22681441
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name4-methoxy-3-[(4-methylphenyl)methoxy]benzenecarbothioamide
SMILESCOc1ccc(C(N)=S)cc1OCc1ccc(C)cc1
InChIInChI=1S/C16H17NO2S/c1-11-3-5-12(6-4-11)10-19-15-9-13(16(17)20)7-8-14(15)18-2/h3-9H,10H2,1-2H3,(H2,17,20)
InChIKeyWRBFLEFUYPGZSD-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 4-methoxy-3-[(4-methylphenyl)methoxy]benzenecarbothioamide 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-methoxy-4-phenylmethoxybenzenecarbothioamide
CID 7745260
4-[(4-methylphenyl)methoxy]-3-nitrobenzenecarbothioamide
CID 82152166
3-[(4-methoxyphenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656366
3-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]propan-1-amine
CID 82186047
3-[(4-iodophenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656586
1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]propan-1-one
CID 83950881
3-chloro-4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide
CID 61389078
3-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]benzenecarbothioamide
CID 107743137
4-methoxy-3-[2-(2-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20987436
4-[(5-amino-2-methoxyphenoxy)methyl]benzamide
CID 24711094
3-[(2,4-dichlorophenyl)methoxy]-4-methoxybenzenecarbothioamide
CID 20991411
4-methoxy-3-phenylmethoxybenzamide
CID 22467475

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(4-methylphenyl)methoxy]benzenecarbothioamide?
The IUPAC name of 4-methoxy-3-[(4-methylphenyl)methoxy]benzenecarbothioamide (CID 22681441) is 4-methoxy-3-[(4-methylphenyl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 4-methoxy-3-[(4-methylphenyl)methoxy]benzenecarbothioamide?
The canonical SMILES for 4-methoxy-3-[(4-methylphenyl)methoxy]benzenecarbothioamide is COc1ccc(C(N)=S)cc1OCc1ccc(C)cc1.
What is the InChIKey of 4-methoxy-3-[(4-methylphenyl)methoxy]benzenecarbothioamide?
The InChIKey is WRBFLEFUYPGZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-11-3-5-12(6-4-11)10-19-15-9-13(16(17)20)7-8-14(15)18-2/h3-9H,10H2,1-2H3,(H2,17,20).
What are the key properties of 4-methoxy-3-[(4-methylphenyl)methoxy]benzenecarbothioamide?
4-methoxy-3-[(4-methylphenyl)methoxy]benzenecarbothioamide 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-methoxy-3-[(4-methylphenyl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 22681441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).