6-[(3-methylsulfanylpropylamino)methyl]-4H-1,4-benzoxazin-3-one

C13H18N2O2S — CID 103075592

IUPAC6-[(3-methylsulfanylpropylamino)methyl]-4H-1,4-benzoxazin-3-one
SMILESCSCCCNCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H18N2O2S/c1-18-6-2-5-14-8-10-3-4-12-11(7-10)15-13(16)9-17-12/h3-4,7,14H,2,5-6,8-9H2,1H3,(H,15,16)
InChIKeyKHCQQUDJMRSAFA-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.86
Rot. Bonds6

About 6-[(3-methylsulfanylpropylamino)methyl]-4H-1,4-benzoxazin-3-one

6-[(3-methylsulfanylpropylamino)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 103075592) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 6-[(3-methylsulfanylpropylamino)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(3-methylsulfanylpropylamino)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID103075592
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name6-[(3-methylsulfanylpropylamino)methyl]-4H-1,4-benzoxazin-3-one
SMILESCSCCCNCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H18N2O2S/c1-18-6-2-5-14-8-10-3-4-12-11(7-10)15-13(16)9-17-12/h3-4,7,14H,2,5-6,8-9H2,1H3,(H,15,16)
InChIKeyKHCQQUDJMRSAFA-UHFFFAOYSA-N
XLogP1.86
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(3,3-dimethylbutylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075822
6-[[3-(2-methoxyethoxy)propylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075356
6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075782
6-[(2-phenylethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075286
N-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethanesulfonamide
CID 106333609
2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethylurea
CID 103075743
N-ethyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]propanamide
CID 103075759
6-[(2-methylprop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075841
6-[(prop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075246
6-[[2-(3-methylbutoxy)ethylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075532
6-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075635
6-[[(1-methylcyclopropyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075790

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methylsulfanylpropylamino)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(3-methylsulfanylpropylamino)methyl]-4H-1,4-benzoxazin-3-one (CID 103075592) is 6-[(3-methylsulfanylpropylamino)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(3-methylsulfanylpropylamino)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(3-methylsulfanylpropylamino)methyl]-4H-1,4-benzoxazin-3-one is CSCCCNCc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[(3-methylsulfanylpropylamino)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is KHCQQUDJMRSAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-18-6-2-5-14-8-10-3-4-12-11(7-10)15-13(16)9-17-12/h3-4,7,14H,2,5-6,8-9H2,1H3,(H,15,16).
What are the key properties of 6-[(3-methylsulfanylpropylamino)methyl]-4H-1,4-benzoxazin-3-one?
6-[(3-methylsulfanylpropylamino)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 266.37 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methylsulfanylpropylamino)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 103075592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).