6-[methyl(3-sulfanylpropyl)amino]-3,4-dihydro-1H-quinolin-2-one

C13H18N2OS — CID 115224727

IUPAC6-[methyl(3-sulfanylpropyl)amino]-3,4-dihydro-1H-quinolin-2-one
SMILESCN(CCCS)c1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C13H18N2OS/c1-15(7-2-8-17)11-4-5-12-10(9-11)3-6-13(16)14-12/h4-5,9,17H,2-3,6-8H2,1H3,(H,14,16)
InChIKeyPZRAALPONBURIA-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.33
Rot. Bonds4

About 6-[methyl(3-sulfanylpropyl)amino]-3,4-dihydro-1H-quinolin-2-one

6-[methyl(3-sulfanylpropyl)amino]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 115224727) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 6-[methyl(3-sulfanylpropyl)amino]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[methyl(3-sulfanylpropyl)amino]-3,4-dihydro-1H-quinolin-2-one
PubChem CID115224727
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name6-[methyl(3-sulfanylpropyl)amino]-3,4-dihydro-1H-quinolin-2-one
SMILESCN(CCCS)c1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C13H18N2OS/c1-15(7-2-8-17)11-4-5-12-10(9-11)3-6-13(16)14-12/h4-5,9,17H,2-3,6-8H2,1H3,(H,14,16)
InChIKeyPZRAALPONBURIA-UHFFFAOYSA-N
XLogP2.33
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-[3-aminopropyl(methyl)amino]-3,4-dihydro-1H-quinolin-2-one
CID 82496165
4-[methyl-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanoic acid
CID 115218529
6-[2-aminoethyl(methyl)amino]-3,4-dihydro-1H-quinolin-2-one
CID 82493883
4-[methyl-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanenitrile
CID 115231559
methyl 3-[methyl-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]propanoate
CID 115232296
5-[3-aminopropyl(methyl)amino]-1,3-dihydroindol-2-one
CID 82493886
5-[4-aminobutyl(methyl)amino]-1,3-dihydroindol-2-one
CID 115201098
6-[4-(dimethylamino)phenyl]-3,4-dihydro-1H-quinolin-2-one
CID 12001471
3-[2,3-dihydro-1H-inden-5-yl(methyl)amino]propane-1-thiol
CID 115224698
ethyl 2-[methyl-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]acetate
CID 115257291
5-[methyl-[4-(methylamino)butyl]amino]-1,3-dihydroindol-2-one
CID 115201801
6-(2-sulfanylethyl)-3,4-dihydro-1H-quinolin-2-one
CID 82283516

Frequently Asked Questions

What is the IUPAC name of 6-[methyl(3-sulfanylpropyl)amino]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[methyl(3-sulfanylpropyl)amino]-3,4-dihydro-1H-quinolin-2-one (CID 115224727) is 6-[methyl(3-sulfanylpropyl)amino]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[methyl(3-sulfanylpropyl)amino]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[methyl(3-sulfanylpropyl)amino]-3,4-dihydro-1H-quinolin-2-one is CN(CCCS)c1ccc2c(c1)CCC(=O)N2.
What is the InChIKey of 6-[methyl(3-sulfanylpropyl)amino]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is PZRAALPONBURIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-15(7-2-8-17)11-4-5-12-10(9-11)3-6-13(16)14-12/h4-5,9,17H,2-3,6-8H2,1H3,(H,14,16).
What are the key properties of 6-[methyl(3-sulfanylpropyl)amino]-3,4-dihydro-1H-quinolin-2-one?
6-[methyl(3-sulfanylpropyl)amino]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 250.37 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl(3-sulfanylpropyl)amino]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 115224727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).