2-(1,3-dithiolan-2-ylideneamino)-6-(4-methylphenyl)-1,3-oxazin-4-one

C14H12N2O2S2 — CID 576985

IUPAC2-(1,3-dithiolan-2-ylideneamino)-6-(4-methylphenyl)-1,3-oxazin-4-one
SMILESCc1ccc(-c2cc(=O)nc(N=C3SCCS3)o2)cc1
InChIInChI=1S/C14H12N2O2S2/c1-9-2-4-10(5-3-9)11-8-12(17)15-13(18-11)16-14-19-6-7-20-14/h2-5,8H,6-7H2,1H3
InChIKeyNTBWLSBQIDQXGZ-UHFFFAOYSA-N
MW304.40 g/mol
LogP3.48
Rot. Bonds2

About 2-(1,3-dithiolan-2-ylideneamino)-6-(4-methylphenyl)-1,3-oxazin-4-one

2-(1,3-dithiolan-2-ylideneamino)-6-(4-methylphenyl)-1,3-oxazin-4-one (PubChem CID 576985) has the molecular formula C14H12N2O2S2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 2-(1,3-dithiolan-2-ylideneamino)-6-(4-methylphenyl)-1,3-oxazin-4-one.

Molecular Properties

Compound Name2-(1,3-dithiolan-2-ylideneamino)-6-(4-methylphenyl)-1,3-oxazin-4-one
PubChem CID576985
Molecular FormulaC14H12N2O2S2
Molecular Weight304.40 g/mol
Exact Mass304.03
IUPAC Name2-(1,3-dithiolan-2-ylideneamino)-6-(4-methylphenyl)-1,3-oxazin-4-one
SMILESCc1ccc(-c2cc(=O)nc(N=C3SCCS3)o2)cc1
InChIInChI=1S/C14H12N2O2S2/c1-9-2-4-10(5-3-9)11-8-12(17)15-13(18-11)16-14-19-6-7-20-14/h2-5,8H,6-7H2,1H3
InChIKeyNTBWLSBQIDQXGZ-UHFFFAOYSA-N
XLogP3.48
TPSA55.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-Amino-6-(4-methylphenyl)-1,3-oxazin-4-one
CID 11469739
2-Amino-6-[4-(sulfanylmethyl)phenyl]-1,3-oxazin-4-one
CID 89262973
2-[(1,3-Dithiolan-2-ylidene)amino]-6-phenyl-4H-1,3-oxazin-4-one
CID 71326218

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dithiolan-2-ylideneamino)-6-(4-methylphenyl)-1,3-oxazin-4-one?
The IUPAC name of 2-(1,3-dithiolan-2-ylideneamino)-6-(4-methylphenyl)-1,3-oxazin-4-one (CID 576985) is 2-(1,3-dithiolan-2-ylideneamino)-6-(4-methylphenyl)-1,3-oxazin-4-one.
What is the SMILES notation for 2-(1,3-dithiolan-2-ylideneamino)-6-(4-methylphenyl)-1,3-oxazin-4-one?
The canonical SMILES for 2-(1,3-dithiolan-2-ylideneamino)-6-(4-methylphenyl)-1,3-oxazin-4-one is Cc1ccc(-c2cc(=O)nc(N=C3SCCS3)o2)cc1.
What is the InChIKey of 2-(1,3-dithiolan-2-ylideneamino)-6-(4-methylphenyl)-1,3-oxazin-4-one?
The InChIKey is NTBWLSBQIDQXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S2/c1-9-2-4-10(5-3-9)11-8-12(17)15-13(18-11)16-14-19-6-7-20-14/h2-5,8H,6-7H2,1H3.
What are the key properties of 2-(1,3-dithiolan-2-ylideneamino)-6-(4-methylphenyl)-1,3-oxazin-4-one?
2-(1,3-dithiolan-2-ylideneamino)-6-(4-methylphenyl)-1,3-oxazin-4-one has a molecular weight of 304.40 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dithiolan-2-ylideneamino)-6-(4-methylphenyl)-1,3-oxazin-4-one is sourced from PubChem (CID 576985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).