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

C11H14N2OS — CID 115227915

IUPAC6-[(sulfanylmethylamino)methyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(CNCS)ccc2N1
InChIInChI=1S/C11H14N2OS/c14-11-4-2-9-5-8(6-12-7-15)1-3-10(9)13-11/h1,3,5,12,15H,2,4,6-7H2,(H,13,14)
InChIKeyMGPAJOHOPDDCJP-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.55
Rot. Bonds3

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

6-[(sulfanylmethylamino)methyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 115227915) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is 6-[(sulfanylmethylamino)methyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[(sulfanylmethylamino)methyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID115227915
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name6-[(sulfanylmethylamino)methyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(CNCS)ccc2N1
InChIInChI=1S/C11H14N2OS/c14-11-4-2-9-5-8(6-12-7-15)1-3-10(9)13-11/h1,3,5,12,15H,2,4,6-7H2,(H,13,14)
InChIKeyMGPAJOHOPDDCJP-UHFFFAOYSA-N
XLogP1.55
TPSA41.13 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methylamino]acetonitrile
CID 115130975
6-(2-sulfanylethyl)-3,4-dihydro-1H-quinolin-2-one
CID 82283516
6-[(4-hydroxybutylamino)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 115217584
3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methylamino]propanenitrile
CID 115230866
6-[(propan-2-ylamino)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 82285548
6-[[(2-amino-3-hydroxypropyl)amino]methyl]-3,4-dihydro-1H-quinolin-2-one
CID 115120551
6-[2-methyl-1-(sulfanylmethylamino)propan-2-yl]-3,4-dihydro-1H-quinolin-2-one
CID 115228559
1-benzyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]urea
CID 110775001
2-amino-N-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]acetamide
CID 82496063
N'-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]oxamide
CID 115191821
6-(2-bromoethyl)-3,4-dihydro-1H-quinolin-2-one
CID 18382037
6-[2-(methylamino)ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 82282846

Frequently Asked Questions

What is the IUPAC name of 6-[(sulfanylmethylamino)methyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[(sulfanylmethylamino)methyl]-3,4-dihydro-1H-quinolin-2-one (CID 115227915) is 6-[(sulfanylmethylamino)methyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[(sulfanylmethylamino)methyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[(sulfanylmethylamino)methyl]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(CNCS)ccc2N1.
What is the InChIKey of 6-[(sulfanylmethylamino)methyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is MGPAJOHOPDDCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS/c14-11-4-2-9-5-8(6-12-7-15)1-3-10(9)13-11/h1,3,5,12,15H,2,4,6-7H2,(H,13,14).
What are the key properties of 6-[(sulfanylmethylamino)methyl]-3,4-dihydro-1H-quinolin-2-one?
6-[(sulfanylmethylamino)methyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 222.31 g/mol, XLogP of 1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(sulfanylmethylamino)methyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 115227915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).