2-amino-6-[4-(sulfanylmethyl)phenyl]-1,3-oxazin-4-one

C11H10N2O2S — CID 89262973

IUPAC2-amino-6-[4-(sulfanylmethyl)phenyl]-1,3-oxazin-4-one
SMILESNc1nc(=O)cc(-c2ccc(CS)cc2)o1
InChIInChI=1S/C11H10N2O2S/c12-11-13-10(14)5-9(15-11)8-3-1-7(6-16)2-4-8/h1-5,16H,6H2,(H2,12,13,14)
InChIKeyWRCQQWBTSTZKRB-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.71
Rot. Bonds2

About 2-amino-6-[4-(sulfanylmethyl)phenyl]-1,3-oxazin-4-one

2-amino-6-[4-(sulfanylmethyl)phenyl]-1,3-oxazin-4-one (PubChem CID 89262973) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 2-amino-6-[4-(sulfanylmethyl)phenyl]-1,3-oxazin-4-one.

Molecular Properties

Compound Name2-amino-6-[4-(sulfanylmethyl)phenyl]-1,3-oxazin-4-one
PubChem CID89262973
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name2-amino-6-[4-(sulfanylmethyl)phenyl]-1,3-oxazin-4-one
SMILESNc1nc(=O)cc(-c2ccc(CS)cc2)o1
InChIInChI=1S/C11H10N2O2S/c12-11-13-10(14)5-9(15-11)8-3-1-7(6-16)2-4-8/h1-5,16H,6H2,(H2,12,13,14)
InChIKeyWRCQQWBTSTZKRB-UHFFFAOYSA-N
XLogP1.71
TPSA69.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-Amino-6-m-fluorophenyl-1,3-oxazine-4-one
CID 13370935
2-Amino-6-(2,6-difluorophenyl)-1,3-oxazin-4-one
CID 20226578
2-Amino-6-(2,4,6-trifluorophenyl)-1,3-oxazin-4-one
CID 20226588
2-Amino-6-[4-(4-fluorophenyl)phenyl]-1,3-oxazin-4-one
CID 53905422
2-Amino-6-(2-fluorophenyl)-1,3-oxazin-4-one
CID 53980974
2-Amino-6-(4-fluorophenyl)-1,3-oxazin-4-one
CID 54381577
2-Dimethylaminomethyleneamino-6-p-tolyl-1,3-oxazin-4-one
CID 129771497
1,3-Oxazine-4(4H)-one, 2-[(1,3-dithiolan-2-ylidene)]amino-6-(4-tolyl)-
CID 576985
2-Amino-6-(4-methylphenyl)-1,3-oxazin-4-one
CID 11469739
2-amino-6-phenyl-4H-1,3-oxazin-4-one
CID 13370934
2-Amino-5-bromo-6-phenyl-1,3-oxazin-4-one
CID 13566737
2-Amino-6-(3,5-diethylphenyl)-1,3-oxazin-4-one
CID 20226561

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[4-(sulfanylmethyl)phenyl]-1,3-oxazin-4-one?
The IUPAC name of 2-amino-6-[4-(sulfanylmethyl)phenyl]-1,3-oxazin-4-one (CID 89262973) is 2-amino-6-[4-(sulfanylmethyl)phenyl]-1,3-oxazin-4-one.
What is the SMILES notation for 2-amino-6-[4-(sulfanylmethyl)phenyl]-1,3-oxazin-4-one?
The canonical SMILES for 2-amino-6-[4-(sulfanylmethyl)phenyl]-1,3-oxazin-4-one is Nc1nc(=O)cc(-c2ccc(CS)cc2)o1.
What is the InChIKey of 2-amino-6-[4-(sulfanylmethyl)phenyl]-1,3-oxazin-4-one?
The InChIKey is WRCQQWBTSTZKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c12-11-13-10(14)5-9(15-11)8-3-1-7(6-16)2-4-8/h1-5,16H,6H2,(H2,12,13,14).
What are the key properties of 2-amino-6-[4-(sulfanylmethyl)phenyl]-1,3-oxazin-4-one?
2-amino-6-[4-(sulfanylmethyl)phenyl]-1,3-oxazin-4-one has a molecular weight of 234.28 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[4-(sulfanylmethyl)phenyl]-1,3-oxazin-4-one is sourced from PubChem (CID 89262973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).