2-benzyl-4H-1,4-benzoxazine-3-thione

C15H13NOS — CID 21256531

IUPAC2-benzyl-4H-1,4-benzoxazine-3-thione
SMILESS=C1Nc2ccccc2OC1Cc1ccccc1
InChIInChI=1S/C15H13NOS/c18-15-14(10-11-6-2-1-3-7-11)17-13-9-5-4-8-12(13)16-15/h1-9,14H,10H2,(H,16,18)
InChIKeyROEUVYVQZHPUKM-UHFFFAOYSA-N
MW255.34 g/mol
LogP3.43
Rot. Bonds2

About 2-benzyl-4H-1,4-benzoxazine-3-thione

2-benzyl-4H-1,4-benzoxazine-3-thione (PubChem CID 21256531) has the molecular formula C15H13NOS and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-benzyl-4H-1,4-benzoxazine-3-thione.

Molecular Properties

Compound Name2-benzyl-4H-1,4-benzoxazine-3-thione
PubChem CID21256531
Molecular FormulaC15H13NOS
Molecular Weight255.34 g/mol
Exact Mass255.07
IUPAC Name2-benzyl-4H-1,4-benzoxazine-3-thione
SMILESS=C1Nc2ccccc2OC1Cc1ccccc1
InChIInChI=1S/C15H13NOS/c18-15-14(10-11-6-2-1-3-7-11)17-13-9-5-4-8-12(13)16-15/h1-9,14H,10H2,(H,16,18)
InChIKeyROEUVYVQZHPUKM-UHFFFAOYSA-N
XLogP3.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 53.43
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-benzyl-4H-1,4-benzoxazine-3-thione?
The IUPAC name of 2-benzyl-4H-1,4-benzoxazine-3-thione (CID 21256531) is 2-benzyl-4H-1,4-benzoxazine-3-thione.
What is the SMILES notation for 2-benzyl-4H-1,4-benzoxazine-3-thione?
The canonical SMILES for 2-benzyl-4H-1,4-benzoxazine-3-thione is S=C1Nc2ccccc2OC1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4H-1,4-benzoxazine-3-thione?
The InChIKey is ROEUVYVQZHPUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NOS/c18-15-14(10-11-6-2-1-3-7-11)17-13-9-5-4-8-12(13)16-15/h1-9,14H,10H2,(H,16,18).
What are the key properties of 2-benzyl-4H-1,4-benzoxazine-3-thione?
2-benzyl-4H-1,4-benzoxazine-3-thione has a molecular weight of 255.34 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4H-1,4-benzoxazine-3-thione is sourced from PubChem (CID 21256531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).