4-(ethoxymethyl)-2-methoxybenzenecarbothioamide

C11H15NO2S — CID 106789106

IUPAC4-(ethoxymethyl)-2-methoxybenzenecarbothioamide
SMILESCCOCc1ccc(C(N)=S)c(OC)c1
InChIInChI=1S/C11H15NO2S/c1-3-14-7-8-4-5-9(11(12)15)10(6-8)13-2/h4-6H,3,7H2,1-2H3,(H2,12,15)
InChIKeyOQFBVWSGDSRSKD-UHFFFAOYSA-N
MW225.31 g/mol
LogP1.87
Rot. Bonds5

About 4-(ethoxymethyl)-2-methoxybenzenecarbothioamide

4-(ethoxymethyl)-2-methoxybenzenecarbothioamide (PubChem CID 106789106) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 4-(ethoxymethyl)-2-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name4-(ethoxymethyl)-2-methoxybenzenecarbothioamide
PubChem CID106789106
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name4-(ethoxymethyl)-2-methoxybenzenecarbothioamide
SMILESCCOCc1ccc(C(N)=S)c(OC)c1
InChIInChI=1S/C11H15NO2S/c1-3-14-7-8-4-5-9(11(12)15)10(6-8)13-2/h4-6H,3,7H2,1-2H3,(H2,12,15)
InChIKeyOQFBVWSGDSRSKD-UHFFFAOYSA-N
XLogP1.87
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 51.87
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

2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide
CID 106789207
4-(cyclohexyloxymethyl)-2-methoxybenzenecarbothioamide
CID 106789100
4-[(3,5-dichlorophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 106789156
4-[(2,4-dibromophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 106789188
2-methoxy-5-(octoxymethyl)benzenecarbothioamide
CID 65344193
4-[(4-fluoro-2-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 106789204
4-[(5-fluoro-2-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 106789221
4-[(4-bromo-3-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 106789213
4-(ethoxymethoxymethyl)-2-methoxyphenol
CID 46944567
2-[(4-carbamothioyl-3-methoxyphenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 106788800
4-[(N-ethylanilino)methyl]-2-methoxybenzenecarbothioamide
CID 106788702
4-[[bis(2-methoxyethyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788772

Frequently Asked Questions

What is the IUPAC name of 4-(ethoxymethyl)-2-methoxybenzenecarbothioamide?
The IUPAC name of 4-(ethoxymethyl)-2-methoxybenzenecarbothioamide (CID 106789106) is 4-(ethoxymethyl)-2-methoxybenzenecarbothioamide.
What is the SMILES notation for 4-(ethoxymethyl)-2-methoxybenzenecarbothioamide?
The canonical SMILES for 4-(ethoxymethyl)-2-methoxybenzenecarbothioamide is CCOCc1ccc(C(N)=S)c(OC)c1.
What is the InChIKey of 4-(ethoxymethyl)-2-methoxybenzenecarbothioamide?
The InChIKey is OQFBVWSGDSRSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-3-14-7-8-4-5-9(11(12)15)10(6-8)13-2/h4-6H,3,7H2,1-2H3,(H2,12,15).
What are the key properties of 4-(ethoxymethyl)-2-methoxybenzenecarbothioamide?
4-(ethoxymethyl)-2-methoxybenzenecarbothioamide has a molecular weight of 225.31 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethoxymethyl)-2-methoxybenzenecarbothioamide is sourced from PubChem (CID 106789106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).