3-(4-aminobutyl)-4-(2,4-dimethylphenyl)-1,3-thiazol-2-one

C15H20N2OS — CID 82027932

IUPAC3-(4-aminobutyl)-4-(2,4-dimethylphenyl)-1,3-thiazol-2-one
SMILESCc1ccc(-c2csc(=O)n2CCCCN)c(C)c1
InChIInChI=1S/C15H20N2OS/c1-11-5-6-13(12(2)9-11)14-10-19-15(18)17(14)8-4-3-7-16/h5-6,9-10H,3-4,7-8,16H2,1-2H3
InChIKeyYRMXZJIHAOTXEQ-UHFFFAOYSA-N
MW276.41 g/mol
LogP2.93
Rot. Bonds5

About 3-(4-aminobutyl)-4-(2,4-dimethylphenyl)-1,3-thiazol-2-one

3-(4-aminobutyl)-4-(2,4-dimethylphenyl)-1,3-thiazol-2-one (PubChem CID 82027932) has the molecular formula C15H20N2OS and a molecular weight of 276.41 g/mol. Its IUPAC name is 3-(4-aminobutyl)-4-(2,4-dimethylphenyl)-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-(4-aminobutyl)-4-(2,4-dimethylphenyl)-1,3-thiazol-2-one
PubChem CID82027932
Molecular FormulaC15H20N2OS
Molecular Weight276.41 g/mol
Exact Mass276.13
IUPAC Name3-(4-aminobutyl)-4-(2,4-dimethylphenyl)-1,3-thiazol-2-one
SMILESCc1ccc(-c2csc(=O)n2CCCCN)c(C)c1
InChIInChI=1S/C15H20N2OS/c1-11-5-6-13(12(2)9-11)14-10-19-15(18)17(14)8-4-3-7-16/h5-6,9-10H,3-4,7-8,16H2,1-2H3
InChIKeyYRMXZJIHAOTXEQ-UHFFFAOYSA-N
XLogP2.93
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminopropyl)-4-(4-methylphenyl)-1,3-thiazol-2-one
CID 82027849
4-[4-(2,5-dimethylphenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid
CID 43243704
3-(4-aminobutyl)-4-(4-chlorophenyl)-1,3-thiazol-2-one
CID 82027926
3-(4-aminobutyl)-4-(4-phenylphenyl)-1,3-thiazol-2-one
CID 82027928
3-(aminomethyl)-6-(2,4-dimethylphenyl)-1-pentylpyridin-2-one
CID 82520208
6-(2,4-dimethylphenyl)-1,3-dimethylpyrimidine-2,4-dione
CID 15326624
3-[5-(2,4-dimethylphenyl)triazol-1-yl]propan-1-amine
CID 82222159
3-(3,6-dimethylcarbazol-9-yl)propan-1-amine
CID 58183726
3-(aminomethyl)-6-(2,4-dimethylphenyl)-1-(2-hydroxyethyl)pyridin-2-one
CID 82189332
1-butyl-6-(2,4-dimethylphenyl)-3-(hydroxymethyl)pyridin-2-one
CID 82520240
3-(aminomethyl)-6-(2,4-dimethylphenyl)-1-(2-hydroxyethyl)-4-methylpyridin-2-one
CID 82189611
4-[4-(4-bromo-2-chlorophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid
CID 82779511

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)-4-(2,4-dimethylphenyl)-1,3-thiazol-2-one?
The IUPAC name of 3-(4-aminobutyl)-4-(2,4-dimethylphenyl)-1,3-thiazol-2-one (CID 82027932) is 3-(4-aminobutyl)-4-(2,4-dimethylphenyl)-1,3-thiazol-2-one.
What is the SMILES notation for 3-(4-aminobutyl)-4-(2,4-dimethylphenyl)-1,3-thiazol-2-one?
The canonical SMILES for 3-(4-aminobutyl)-4-(2,4-dimethylphenyl)-1,3-thiazol-2-one is Cc1ccc(-c2csc(=O)n2CCCCN)c(C)c1.
What is the InChIKey of 3-(4-aminobutyl)-4-(2,4-dimethylphenyl)-1,3-thiazol-2-one?
The InChIKey is YRMXZJIHAOTXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-11-5-6-13(12(2)9-11)14-10-19-15(18)17(14)8-4-3-7-16/h5-6,9-10H,3-4,7-8,16H2,1-2H3.
What are the key properties of 3-(4-aminobutyl)-4-(2,4-dimethylphenyl)-1,3-thiazol-2-one?
3-(4-aminobutyl)-4-(2,4-dimethylphenyl)-1,3-thiazol-2-one has a molecular weight of 276.41 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)-4-(2,4-dimethylphenyl)-1,3-thiazol-2-one is sourced from PubChem (CID 82027932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).