3-[(4-methylsulfanylbutan-2-ylamino)methyl]-1H-quinolin-2-one

C15H20N2OS — CID 115640570

IUPAC3-[(4-methylsulfanylbutan-2-ylamino)methyl]-1H-quinolin-2-one
SMILESCSCCC(C)NCc1cc2ccccc2[nH]c1=O
InChIInChI=1S/C15H20N2OS/c1-11(7-8-19-2)16-10-13-9-12-5-3-4-6-14(12)17-15(13)18/h3-6,9,11,16H,7-8,10H2,1-2H3,(H,17,18)
InChIKeyBDEAMMRHHGHUDW-UHFFFAOYSA-N
MW276.41 g/mol
LogP2.76
Rot. Bonds6

About 3-[(4-methylsulfanylbutan-2-ylamino)methyl]-1H-quinolin-2-one

3-[(4-methylsulfanylbutan-2-ylamino)methyl]-1H-quinolin-2-one (PubChem CID 115640570) has the molecular formula C15H20N2OS and a molecular weight of 276.41 g/mol. Its IUPAC name is 3-[(4-methylsulfanylbutan-2-ylamino)methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(4-methylsulfanylbutan-2-ylamino)methyl]-1H-quinolin-2-one
PubChem CID115640570
Molecular FormulaC15H20N2OS
Molecular Weight276.41 g/mol
Exact Mass276.13
IUPAC Name3-[(4-methylsulfanylbutan-2-ylamino)methyl]-1H-quinolin-2-one
SMILESCSCCC(C)NCc1cc2ccccc2[nH]c1=O
InChIInChI=1S/C15H20N2OS/c1-11(7-8-19-2)16-10-13-9-12-5-3-4-6-14(12)17-15(13)18/h3-6,9,11,16H,7-8,10H2,1-2H3,(H,17,18)
InChIKeyBDEAMMRHHGHUDW-UHFFFAOYSA-N
XLogP2.76
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methylquinolin-2(1H)-one
CID 440987
S-2-(o-toluidino)-2-oxoethyl carbamothioate
CID 224667
4-(Aminomethyl)-1,2-dihydroquinolin-2-one
CID 14816728
N-[(2-oxo-1H-quinolin-4-yl)methyl]-N-propylpropanamide
CID 2017572
3-[(tert-butylamino)methyl]-7-methylquinolin-2(1H)-one
CID 662793
N-tert-butyl-2-methyl-N-[(2-oxo-1H-quinolin-3-yl)methyl]propanamide
CID 663619
3-(ethylaminomethyl)-6-methyl-1H-quinolin-2-one
CID 663640
3-[(tert-butylamino)methyl]-6-methylquinolin-2(1H)-one
CID 664957
(5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 44609485
4-Cyclohexylaminomethyl-1H-quinolin-2-one
CID 651213
N-ethyl-2-methyl-N-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]propanamide
CID 663692
N-[(2-oxo-1H-quinolin-3-yl)methyl]-N-propan-2-ylpropanamide
CID 664630

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylsulfanylbutan-2-ylamino)methyl]-1H-quinolin-2-one?
The IUPAC name of 3-[(4-methylsulfanylbutan-2-ylamino)methyl]-1H-quinolin-2-one (CID 115640570) is 3-[(4-methylsulfanylbutan-2-ylamino)methyl]-1H-quinolin-2-one.
What is the SMILES notation for 3-[(4-methylsulfanylbutan-2-ylamino)methyl]-1H-quinolin-2-one?
The canonical SMILES for 3-[(4-methylsulfanylbutan-2-ylamino)methyl]-1H-quinolin-2-one is CSCCC(C)NCc1cc2ccccc2[nH]c1=O.
What is the InChIKey of 3-[(4-methylsulfanylbutan-2-ylamino)methyl]-1H-quinolin-2-one?
The InChIKey is BDEAMMRHHGHUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-11(7-8-19-2)16-10-13-9-12-5-3-4-6-14(12)17-15(13)18/h3-6,9,11,16H,7-8,10H2,1-2H3,(H,17,18).
What are the key properties of 3-[(4-methylsulfanylbutan-2-ylamino)methyl]-1H-quinolin-2-one?
3-[(4-methylsulfanylbutan-2-ylamino)methyl]-1H-quinolin-2-one has a molecular weight of 276.41 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylsulfanylbutan-2-ylamino)methyl]-1H-quinolin-2-one is sourced from PubChem (CID 115640570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).