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

C13H18N2OS — CID 116831398

IUPAC6-[1-(methylamino)-3-sulfanylpropyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCNC(CCS)c1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C13H18N2OS/c1-14-11(6-7-17)9-2-4-12-10(8-9)3-5-13(16)15-12/h2,4,8,11,14,17H,3,5-7H2,1H3,(H,15,16)
InChIKeyPRHHBLVWLKKOLR-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.15
Rot. Bonds4

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

6-[1-(methylamino)-3-sulfanylpropyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 116831398) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 6-[1-(methylamino)-3-sulfanylpropyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[1-(methylamino)-3-sulfanylpropyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID116831398
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name6-[1-(methylamino)-3-sulfanylpropyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCNC(CCS)c1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C13H18N2OS/c1-14-11(6-7-17)9-2-4-12-10(8-9)3-5-13(16)15-12/h2,4,8,11,14,17H,3,5-7H2,1H3,(H,15,16)
InChIKeyPRHHBLVWLKKOLR-UHFFFAOYSA-N
XLogP2.15
TPSA41.13 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-[1-(methylamino)pentyl]-3,4-dihydro-1H-quinolin-2-one
CID 43483892
6-[2-cyclobutyl-1-(methylamino)ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 103162813
7-[1-(methylamino)heptyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 114752371
6-[1-(ethylamino)butyl]-3,4-dihydro-1H-quinolin-2-one
CID 43490895
5-[4-hydroxy-1-(methylamino)butyl]-1,3-dihydroindol-2-one
CID 116952949
5-[4-amino-1-(methylamino)butyl]-1,3-dihydroindol-2-one
CID 116949295
6-[1-(propylamino)hexyl]-3,4-dihydro-1H-quinolin-2-one
CID 43496187
6-(1-hydroxypropyl)-3,4-dihydro-1H-quinolin-2-one
CID 19854697
6-(diaminomethyl)-3,4-dihydro-1H-quinolin-2-one
CID 116939160
6-(1-hydroxybutan-2-yl)-3,4-dihydro-1H-quinolin-2-one
CID 116964107
6-[(3-chlorophenyl)-(methylamino)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 43483923
6-(2-sulfanylethyl)-3,4-dihydro-1H-quinolin-2-one
CID 82283516

Frequently Asked Questions

What is the IUPAC name of 6-[1-(methylamino)-3-sulfanylpropyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[1-(methylamino)-3-sulfanylpropyl]-3,4-dihydro-1H-quinolin-2-one (CID 116831398) is 6-[1-(methylamino)-3-sulfanylpropyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[1-(methylamino)-3-sulfanylpropyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[1-(methylamino)-3-sulfanylpropyl]-3,4-dihydro-1H-quinolin-2-one is CNC(CCS)c1ccc2c(c1)CCC(=O)N2.
What is the InChIKey of 6-[1-(methylamino)-3-sulfanylpropyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is PRHHBLVWLKKOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-14-11(6-7-17)9-2-4-12-10(8-9)3-5-13(16)15-12/h2,4,8,11,14,17H,3,5-7H2,1H3,(H,15,16).
What are the key properties of 6-[1-(methylamino)-3-sulfanylpropyl]-3,4-dihydro-1H-quinolin-2-one?
6-[1-(methylamino)-3-sulfanylpropyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 250.37 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(methylamino)-3-sulfanylpropyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 116831398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).