2-(2,4-dimethylanilino)propanethial

C11H15NS — CID 123141058

IUPAC2-(2,4-dimethylanilino)propanethial
SMILESCc1ccc(NC(C)C=S)c(C)c1
InChIInChI=1S/C11H15NS/c1-8-4-5-11(9(2)6-8)12-10(3)7-13/h4-7,10,12H,1-3H3
InChIKeyVUPDBPFPQNCPHU-UHFFFAOYSA-N
MW193.31 g/mol
LogP3.10
Rot. Bonds3

About 2-(2,4-dimethylanilino)propanethial

2-(2,4-dimethylanilino)propanethial (PubChem CID 123141058) has the molecular formula C11H15NS and a molecular weight of 193.31 g/mol. Its IUPAC name is 2-(2,4-dimethylanilino)propanethial.

Molecular Properties

Compound Name2-(2,4-dimethylanilino)propanethial
PubChem CID123141058
Molecular FormulaC11H15NS
Molecular Weight193.31 g/mol
Exact Mass193.09
IUPAC Name2-(2,4-dimethylanilino)propanethial
SMILESCc1ccc(NC(C)C=S)c(C)c1
InChIInChI=1S/C11H15NS/c1-8-4-5-11(9(2)6-8)12-10(3)7-13/h4-7,10,12H,1-3H3
InChIKeyVUPDBPFPQNCPHU-UHFFFAOYSA-N
XLogP3.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethyl-N-(4-methylpentan-2-yl)aniline
CID 43104153
2-(2,4-dimethylanilino)propan-1-ol
CID 130502576
2-(2,4-dimethylanilino)propanoic acid
CID 13138173
2,4-dimethyl-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline
CID 43104045
N-[1-(4-bromophenyl)ethyl]-2,4-dimethylaniline
CID 43105030
N-[1-(4-fluorophenyl)ethyl]-2,4-dimethylaniline
CID 43078754
methyl (2R)-2-(2,4-dimethylanilino)propanoate
CID 94188227
2,4-dimethyl-N-(2-methyl-1-phenylpropyl)aniline
CID 43755773
2,4-dimethyl-N-(1-pyridin-4-ylethyl)aniline
CID 43189781
2-(2,4-dimethylanilino)propanehydrazide
CID 23861884
N-(1-cyclohexylethyl)-2,4-dimethylaniline
CID 43755727
N-[1-(5-bromofuran-2-yl)ethyl]-2,4-dimethylaniline
CID 113437433

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylanilino)propanethial?
The IUPAC name of 2-(2,4-dimethylanilino)propanethial (CID 123141058) is 2-(2,4-dimethylanilino)propanethial.
What is the SMILES notation for 2-(2,4-dimethylanilino)propanethial?
The canonical SMILES for 2-(2,4-dimethylanilino)propanethial is Cc1ccc(NC(C)C=S)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylanilino)propanethial?
The InChIKey is VUPDBPFPQNCPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS/c1-8-4-5-11(9(2)6-8)12-10(3)7-13/h4-7,10,12H,1-3H3.
What are the key properties of 2-(2,4-dimethylanilino)propanethial?
2-(2,4-dimethylanilino)propanethial has a molecular weight of 193.31 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylanilino)propanethial is sourced from PubChem (CID 123141058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).