3-(4-ethoxy-2,3-dimethylphenyl)propanethioamide

C13H19NOS — CID 83939838

IUPAC3-(4-ethoxy-2,3-dimethylphenyl)propanethioamide
SMILESCCOc1ccc(CCC(N)=S)c(C)c1C
InChIInChI=1S/C13H19NOS/c1-4-15-12-7-5-11(6-8-13(14)16)9(2)10(12)3/h5,7H,4,6,8H2,1-3H3,(H2,14,16)
InChIKeyIXDLOFHPMAKYGB-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.92
Rot. Bonds5

About 3-(4-ethoxy-2,3-dimethylphenyl)propanethioamide

3-(4-ethoxy-2,3-dimethylphenyl)propanethioamide (PubChem CID 83939838) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 3-(4-ethoxy-2,3-dimethylphenyl)propanethioamide.

Molecular Properties

Compound Name3-(4-ethoxy-2,3-dimethylphenyl)propanethioamide
PubChem CID83939838
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name3-(4-ethoxy-2,3-dimethylphenyl)propanethioamide
SMILESCCOc1ccc(CCC(N)=S)c(C)c1C
InChIInChI=1S/C13H19NOS/c1-4-15-12-7-5-11(6-8-13(14)16)9(2)10(12)3/h5,7H,4,6,8H2,1-3H3,(H2,14,16)
InChIKeyIXDLOFHPMAKYGB-UHFFFAOYSA-N
XLogP2.92
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxy-2,3-dimethylphenyl)hexane-3,4-diol
CID 83939907
6-(4-ethoxy-2,3-dimethylphenyl)hexan-3-amine
CID 83939848
2,4-diethoxy-3-methylphenol
CID 11030728
3-(4-ethoxy-2,3-dimethylphenyl)propyl thiocyanate
CID 112719350
2-[1-(4-ethoxy-2,3-dimethylphenyl)propan-2-yl]propane-1,3-diamine
CID 83939804
4-(5-methyl-2-propoxyphenyl)butanethioamide
CID 83933530
3-(2,5-dimethyl-4-propoxyphenyl)propanethioamide
CID 83940971
2-[4-(2-ethoxyethyl)-2,3-dimethylphenoxy]acetaldehyde
CID 19826502
4-(4-ethoxy-2,6-dimethylphenyl)butanethioamide
CID 83940226
3,4,5-triethoxybenzenecarbothioamide
CID 82346489
(2-amino-2-oxoethyl) 3-(2-ethoxyphenyl)propanoate
CID 7523952
2-[2-(2,3-dimethyl-4-propoxyphenyl)ethyl]propane-1,3-diol
CID 83939972

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-2,3-dimethylphenyl)propanethioamide?
The IUPAC name of 3-(4-ethoxy-2,3-dimethylphenyl)propanethioamide (CID 83939838) is 3-(4-ethoxy-2,3-dimethylphenyl)propanethioamide.
What is the SMILES notation for 3-(4-ethoxy-2,3-dimethylphenyl)propanethioamide?
The canonical SMILES for 3-(4-ethoxy-2,3-dimethylphenyl)propanethioamide is CCOc1ccc(CCC(N)=S)c(C)c1C.
What is the InChIKey of 3-(4-ethoxy-2,3-dimethylphenyl)propanethioamide?
The InChIKey is IXDLOFHPMAKYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-4-15-12-7-5-11(6-8-13(14)16)9(2)10(12)3/h5,7H,4,6,8H2,1-3H3,(H2,14,16).
What are the key properties of 3-(4-ethoxy-2,3-dimethylphenyl)propanethioamide?
3-(4-ethoxy-2,3-dimethylphenyl)propanethioamide has a molecular weight of 237.37 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-2,3-dimethylphenyl)propanethioamide is sourced from PubChem (CID 83939838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).