3-(2,4-dimethylphenyl)-N-methyl-3-oxopropanethioamide

C12H15NOS — CID 142659824

IUPAC3-(2,4-dimethylphenyl)-N-methyl-3-oxopropanethioamide
SMILESCNC(=S)CC(=O)c1ccc(C)cc1C
InChIInChI=1S/C12H15NOS/c1-8-4-5-10(9(2)6-8)11(14)7-12(15)13-3/h4-6H,7H2,1-3H3,(H,13,15)
InChIKeyVQFUIQUUIUHPPK-UHFFFAOYSA-N
MW221.32 g/mol
LogP2.42
Rot. Bonds3

About 3-(2,4-dimethylphenyl)-N-methyl-3-oxopropanethioamide

3-(2,4-dimethylphenyl)-N-methyl-3-oxopropanethioamide (PubChem CID 142659824) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-N-methyl-3-oxopropanethioamide.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-N-methyl-3-oxopropanethioamide
PubChem CID142659824
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name3-(2,4-dimethylphenyl)-N-methyl-3-oxopropanethioamide
SMILESCNC(=S)CC(=O)c1ccc(C)cc1C
InChIInChI=1S/C12H15NOS/c1-8-4-5-10(9(2)6-8)11(14)7-12(15)13-3/h4-6H,7H2,1-3H3,(H,13,15)
InChIKeyVQFUIQUUIUHPPK-UHFFFAOYSA-N
XLogP2.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 52.42
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-(2,4-dimethylphenyl)butane-1,3-dione
CID 19917258
1-(2,4-dimethylphenyl)-2-(4-methylanilino)ethanone
CID 82119914
N-tert-butyl-4-(2,4-dimethylphenyl)-4-oxobutanamide
CID 94273837
1-(2,4-dimethylphenyl)-3-[4-(2-hydroxyethoxy)phenyl]propane-1,3-dione
CID 139946472
1-(2,4-dimethylphenyl)-4-hydroxybutan-1-one
CID 82111942
1-(2,4-dimethylphenyl)decane-1,3-dione
CID 43321493
2-(butylamino)-1-(2,4-dimethylphenyl)ethanone
CID 82101652
methyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylacetate
CID 43414147
2-[[2-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]-N-propan-2-ylacetamide
CID 60681807
2-tert-butylsulfinyl-1-(2,4-dimethylphenyl)ethanone
CID 64639475
1-(2,4-dimethylphenyl)-2-hydroxy-3-(methylamino)propan-1-one
CID 116826723
2-tert-butylsulfonyl-1-(2,4-dimethylphenyl)ethanone
CID 64642350

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-N-methyl-3-oxopropanethioamide?
The IUPAC name of 3-(2,4-dimethylphenyl)-N-methyl-3-oxopropanethioamide (CID 142659824) is 3-(2,4-dimethylphenyl)-N-methyl-3-oxopropanethioamide.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-N-methyl-3-oxopropanethioamide?
The canonical SMILES for 3-(2,4-dimethylphenyl)-N-methyl-3-oxopropanethioamide is CNC(=S)CC(=O)c1ccc(C)cc1C.
What is the InChIKey of 3-(2,4-dimethylphenyl)-N-methyl-3-oxopropanethioamide?
The InChIKey is VQFUIQUUIUHPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-8-4-5-10(9(2)6-8)11(14)7-12(15)13-3/h4-6H,7H2,1-3H3,(H,13,15).
What are the key properties of 3-(2,4-dimethylphenyl)-N-methyl-3-oxopropanethioamide?
3-(2,4-dimethylphenyl)-N-methyl-3-oxopropanethioamide has a molecular weight of 221.32 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-N-methyl-3-oxopropanethioamide is sourced from PubChem (CID 142659824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).