3-(2-ethoxy-5-methylphenyl)-2-methylpropanethioamide

C13H19NOS — CID 83933660

IUPAC3-(2-ethoxy-5-methylphenyl)-2-methylpropanethioamide
SMILESCCOc1ccc(C)cc1CC(C)C(N)=S
InChIInChI=1S/C13H19NOS/c1-4-15-12-6-5-9(2)7-11(12)8-10(3)13(14)16/h5-7,10H,4,8H2,1-3H3,(H2,14,16)
InChIKeyGQJNAERCAHTYTI-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.86
Rot. Bonds5

About 3-(2-ethoxy-5-methylphenyl)-2-methylpropanethioamide

3-(2-ethoxy-5-methylphenyl)-2-methylpropanethioamide (PubChem CID 83933660) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 3-(2-ethoxy-5-methylphenyl)-2-methylpropanethioamide.

Molecular Properties

Compound Name3-(2-ethoxy-5-methylphenyl)-2-methylpropanethioamide
PubChem CID83933660
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name3-(2-ethoxy-5-methylphenyl)-2-methylpropanethioamide
SMILESCCOc1ccc(C)cc1CC(C)C(N)=S
InChIInChI=1S/C13H19NOS/c1-4-15-12-6-5-9(2)7-11(12)8-10(3)13(14)16/h5-7,10H,4,8H2,1-3H3,(H2,14,16)
InChIKeyGQJNAERCAHTYTI-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
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

3-(5-chloro-2-ethoxyphenyl)-2-methylpropanethioamide
CID 83933269
2-[1-(2-ethoxy-5-methylphenyl)propan-2-yl]propane-1,3-diamine
CID 83933623
3-(4-ethoxy-3-propan-2-ylphenyl)-2-methylpropanethioamide
CID 83935239
1-ethoxy-4-methyl-2-(2-methylbut-3-ynyl)benzene
CID 83933680
3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-2-methylpropanethioamide
CID 62161799
1-(2-ethoxy-4-methylphenyl)propan-2-amine
CID 55254147
ethyl 2-[2-(2-aminopropyl)-4-methylphenoxy]acetate
CID 63326114
2-(2-ethoxyphenoxy)-5-methylbenzenecarbothioamide
CID 107929491
3-[2-(2-aminopropyl)-4-methylphenoxy]-N,N-dimethylpropanamide
CID 63325860
(1R)-1-(2-ethoxy-5-methylphenyl)ethanol
CID 63364902
1-ethoxy-2-ethyl-4-methylbenzene;2-methylbut-2-ene
CID 143611312
2-(2-ethoxy-4-methylphenyl)acetamide
CID 146656384

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-5-methylphenyl)-2-methylpropanethioamide?
The IUPAC name of 3-(2-ethoxy-5-methylphenyl)-2-methylpropanethioamide (CID 83933660) is 3-(2-ethoxy-5-methylphenyl)-2-methylpropanethioamide.
What is the SMILES notation for 3-(2-ethoxy-5-methylphenyl)-2-methylpropanethioamide?
The canonical SMILES for 3-(2-ethoxy-5-methylphenyl)-2-methylpropanethioamide is CCOc1ccc(C)cc1CC(C)C(N)=S.
What is the InChIKey of 3-(2-ethoxy-5-methylphenyl)-2-methylpropanethioamide?
The InChIKey is GQJNAERCAHTYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-4-15-12-6-5-9(2)7-11(12)8-10(3)13(14)16/h5-7,10H,4,8H2,1-3H3,(H2,14,16).
What are the key properties of 3-(2-ethoxy-5-methylphenyl)-2-methylpropanethioamide?
3-(2-ethoxy-5-methylphenyl)-2-methylpropanethioamide has a molecular weight of 237.37 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-5-methylphenyl)-2-methylpropanethioamide is sourced from PubChem (CID 83933660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).