6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-4H-1,4-benzoxazin-3-one

C14H20N2O2S — CID 103075782

IUPAC6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-4H-1,4-benzoxazin-3-one
SMILESCSC(C)(C)CNCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H20N2O2S/c1-14(2,19-3)9-15-7-10-4-5-12-11(6-10)16-13(17)8-18-12/h4-6,15H,7-9H2,1-3H3,(H,16,17)
InChIKeyBGYVVLMDTRWGJH-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.25
Rot. Bonds5

About 6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-4H-1,4-benzoxazin-3-one

6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 103075782) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID103075782
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-4H-1,4-benzoxazin-3-one
SMILESCSC(C)(C)CNCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H20N2O2S/c1-14(2,19-3)9-15-7-10-4-5-12-11(6-10)16-13(17)8-18-12/h4-6,15H,7-9H2,1-3H3,(H,16,17)
InChIKeyBGYVVLMDTRWGJH-UHFFFAOYSA-N
XLogP2.25
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(3,3-dimethylbutylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075822
6-[(3-methylsulfanylpropylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075592
6-[(2,2,3,3-tetrafluoropropylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 106289450
6-[(2-methylprop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075841
2,2-dimethyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]propanamide
CID 110738388
6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one
CID 59743795
6-[(prop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075246
6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075325
6-[[(1-methylcyclopropyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075790
6-[(2-phenylethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075286
N-ethyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]acetamide
CID 103075401
N-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethanesulfonamide
CID 106333609

Frequently Asked Questions

What is the IUPAC name of 6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-4H-1,4-benzoxazin-3-one (CID 103075782) is 6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-4H-1,4-benzoxazin-3-one is CSC(C)(C)CNCc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is BGYVVLMDTRWGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-14(2,19-3)9-15-7-10-4-5-12-11(6-10)16-13(17)8-18-12/h4-6,15H,7-9H2,1-3H3,(H,16,17).
What are the key properties of 6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-4H-1,4-benzoxazin-3-one?
6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 280.39 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 103075782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).