1-methyl-4-(thian-2-ylmethylamino)-3,4-dihydroquinolin-2-one

C16H22N2OS — CID 80596579

IUPAC1-methyl-4-(thian-2-ylmethylamino)-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CC(NCC2CCCCS2)c2ccccc21
InChIInChI=1S/C16H22N2OS/c1-18-15-8-3-2-7-13(15)14(10-16(18)19)17-11-12-6-4-5-9-20-12/h2-3,7-8,12,14,17H,4-6,9-11H2,1H3
InChIKeyBCNSTCWBHUNOER-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.97
Rot. Bonds3

About 1-methyl-4-(thian-2-ylmethylamino)-3,4-dihydroquinolin-2-one

1-methyl-4-(thian-2-ylmethylamino)-3,4-dihydroquinolin-2-one (PubChem CID 80596579) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-methyl-4-(thian-2-ylmethylamino)-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-methyl-4-(thian-2-ylmethylamino)-3,4-dihydroquinolin-2-one
PubChem CID80596579
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name1-methyl-4-(thian-2-ylmethylamino)-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CC(NCC2CCCCS2)c2ccccc21
InChIInChI=1S/C16H22N2OS/c1-18-15-8-3-2-7-13(15)14(10-16(18)19)17-11-12-6-4-5-9-20-12/h2-3,7-8,12,14,17H,4-6,9-11H2,1H3
InChIKeyBCNSTCWBHUNOER-UHFFFAOYSA-N
XLogP2.97
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(thian-2-ylmethylamino)-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-methyl-4-(thian-2-ylmethylamino)-3,4-dihydroquinolin-2-one (CID 80596579) is 1-methyl-4-(thian-2-ylmethylamino)-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-methyl-4-(thian-2-ylmethylamino)-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-methyl-4-(thian-2-ylmethylamino)-3,4-dihydroquinolin-2-one is CN1C(=O)CC(NCC2CCCCS2)c2ccccc21.
What is the InChIKey of 1-methyl-4-(thian-2-ylmethylamino)-3,4-dihydroquinolin-2-one?
The InChIKey is BCNSTCWBHUNOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-18-15-8-3-2-7-13(15)14(10-16(18)19)17-11-12-6-4-5-9-20-12/h2-3,7-8,12,14,17H,4-6,9-11H2,1H3.
What are the key properties of 1-methyl-4-(thian-2-ylmethylamino)-3,4-dihydroquinolin-2-one?
1-methyl-4-(thian-2-ylmethylamino)-3,4-dihydroquinolin-2-one has a molecular weight of 290.43 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(thian-2-ylmethylamino)-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 80596579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).