4-methyl-2-phenyl-2,3-dihydro-1,4-benzoxazepine-5-thione

C16H15NOS — CID 4663233

IUPAC4-methyl-2-phenyl-2,3-dihydro-1,4-benzoxazepine-5-thione
SMILESCN1CC(c2ccccc2)Oc2ccccc2C1=S
InChIInChI=1S/C16H15NOS/c1-17-11-15(12-7-3-2-4-8-12)18-14-10-6-5-9-13(14)16(17)19/h2-10,15H,11H2,1H3
InChIKeyCCLHOFSFMNPQPV-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.43
Rot. Bonds1

About 4-methyl-2-phenyl-2,3-dihydro-1,4-benzoxazepine-5-thione

4-methyl-2-phenyl-2,3-dihydro-1,4-benzoxazepine-5-thione (PubChem CID 4663233) has the molecular formula C16H15NOS and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-methyl-2-phenyl-2,3-dihydro-1,4-benzoxazepine-5-thione.

Molecular Properties

Compound Name4-methyl-2-phenyl-2,3-dihydro-1,4-benzoxazepine-5-thione
PubChem CID4663233
Molecular FormulaC16H15NOS
Molecular Weight269.37 g/mol
Exact Mass269.09
IUPAC Name4-methyl-2-phenyl-2,3-dihydro-1,4-benzoxazepine-5-thione
SMILESCN1CC(c2ccccc2)Oc2ccccc2C1=S
InChIInChI=1S/C16H15NOS/c1-17-11-15(12-7-3-2-4-8-12)18-14-10-6-5-9-13(14)16(17)19/h2-10,15H,11H2,1H3
InChIKeyCCLHOFSFMNPQPV-UHFFFAOYSA-N
XLogP3.43
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.43
H-Bond Donors ≤ 50
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 4-methyl-2-phenyl-2,3-dihydro-1,4-benzoxazepine-5-thione?
The IUPAC name of 4-methyl-2-phenyl-2,3-dihydro-1,4-benzoxazepine-5-thione (CID 4663233) is 4-methyl-2-phenyl-2,3-dihydro-1,4-benzoxazepine-5-thione.
What is the SMILES notation for 4-methyl-2-phenyl-2,3-dihydro-1,4-benzoxazepine-5-thione?
The canonical SMILES for 4-methyl-2-phenyl-2,3-dihydro-1,4-benzoxazepine-5-thione is CN1CC(c2ccccc2)Oc2ccccc2C1=S.
What is the InChIKey of 4-methyl-2-phenyl-2,3-dihydro-1,4-benzoxazepine-5-thione?
The InChIKey is CCLHOFSFMNPQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NOS/c1-17-11-15(12-7-3-2-4-8-12)18-14-10-6-5-9-13(14)16(17)19/h2-10,15H,11H2,1H3.
What are the key properties of 4-methyl-2-phenyl-2,3-dihydro-1,4-benzoxazepine-5-thione?
4-methyl-2-phenyl-2,3-dihydro-1,4-benzoxazepine-5-thione has a molecular weight of 269.37 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-phenyl-2,3-dihydro-1,4-benzoxazepine-5-thione is sourced from PubChem (CID 4663233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).