2-methyl-6-phenyl-4H-1,4-benzoxazine-3-thione

C15H13NOS — CID 22623153

IUPAC2-methyl-6-phenyl-4H-1,4-benzoxazine-3-thione
SMILESCC1Oc2ccc(-c3ccccc3)cc2NC1=S
InChIInChI=1S/C15H13NOS/c1-10-15(18)16-13-9-12(7-8-14(13)17-10)11-5-3-2-4-6-11/h2-10H,1H3,(H,16,18)
InChIKeySXGQKETUJGMLJJ-UHFFFAOYSA-N
MW255.34 g/mol
LogP3.87
Rot. Bonds1

About 2-methyl-6-phenyl-4H-1,4-benzoxazine-3-thione

2-methyl-6-phenyl-4H-1,4-benzoxazine-3-thione (PubChem CID 22623153) has the molecular formula C15H13NOS and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-methyl-6-phenyl-4H-1,4-benzoxazine-3-thione.

Molecular Properties

Compound Name2-methyl-6-phenyl-4H-1,4-benzoxazine-3-thione
PubChem CID22623153
Molecular FormulaC15H13NOS
Molecular Weight255.34 g/mol
Exact Mass255.07
IUPAC Name2-methyl-6-phenyl-4H-1,4-benzoxazine-3-thione
SMILESCC1Oc2ccc(-c3ccccc3)cc2NC1=S
InChIInChI=1S/C15H13NOS/c1-10-15(18)16-13-9-12(7-8-14(13)17-10)11-5-3-2-4-6-11/h2-10H,1H3,(H,16,18)
InChIKeySXGQKETUJGMLJJ-UHFFFAOYSA-N
XLogP3.87
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-phenyl-4H-1,4-benzoxazine-3-thione?
The IUPAC name of 2-methyl-6-phenyl-4H-1,4-benzoxazine-3-thione (CID 22623153) is 2-methyl-6-phenyl-4H-1,4-benzoxazine-3-thione.
What is the SMILES notation for 2-methyl-6-phenyl-4H-1,4-benzoxazine-3-thione?
The canonical SMILES for 2-methyl-6-phenyl-4H-1,4-benzoxazine-3-thione is CC1Oc2ccc(-c3ccccc3)cc2NC1=S.
What is the InChIKey of 2-methyl-6-phenyl-4H-1,4-benzoxazine-3-thione?
The InChIKey is SXGQKETUJGMLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NOS/c1-10-15(18)16-13-9-12(7-8-14(13)17-10)11-5-3-2-4-6-11/h2-10H,1H3,(H,16,18).
What are the key properties of 2-methyl-6-phenyl-4H-1,4-benzoxazine-3-thione?
2-methyl-6-phenyl-4H-1,4-benzoxazine-3-thione has a molecular weight of 255.34 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-phenyl-4H-1,4-benzoxazine-3-thione is sourced from PubChem (CID 22623153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).