3-benzyl-1,3-benzoxazine-2,4-dithione

C15H11NOS2 — CID 46838519

IUPAC3-benzyl-1,3-benzoxazine-2,4-dithione
SMILESS=c1oc2ccccc2c(=S)n1Cc1ccccc1
InChIInChI=1S/C15H11NOS2/c18-14-12-8-4-5-9-13(12)17-15(19)16(14)10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyZUOWUFZCKLSRII-UHFFFAOYSA-N
MW285.39 g/mol
LogP4.74
Rot. Bonds2

About 3-benzyl-1,3-benzoxazine-2,4-dithione

3-benzyl-1,3-benzoxazine-2,4-dithione (PubChem CID 46838519) has the molecular formula C15H11NOS2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-benzyl-1,3-benzoxazine-2,4-dithione.

Molecular Properties

Compound Name3-benzyl-1,3-benzoxazine-2,4-dithione
PubChem CID46838519
Molecular FormulaC15H11NOS2
Molecular Weight285.39 g/mol
Exact Mass285.03
IUPAC Name3-benzyl-1,3-benzoxazine-2,4-dithione
SMILESS=c1oc2ccccc2c(=S)n1Cc1ccccc1
InChIInChI=1S/C15H11NOS2/c18-14-12-8-4-5-9-13(12)17-15(19)16(14)10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyZUOWUFZCKLSRII-UHFFFAOYSA-N
XLogP4.74
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1''-Benzylspiro[chroman-2,4''-piperidine]
CID 10661409
N-benzyl-N-ethyl-3-(2-methoxyphenyl)-2-propen-1-amine
CID 783682
N-benzyl-N-butyl-3-(2-methoxyphenyl)-2-propen-1-amine
CID 5721711
3,4-Dihydro-2H-1,3-benzoxazine
CID 21886866
Morpholine, 4-(o-ethoxythiobenzoyl)-
CID 970600
Piperidine, 1-((2-methoxyphenyl)methyl)-
CID 207115
4-(2-Methoxybenzyl)thiomorpholine
CID 764944
3-Benzyl-4-thioxo-1,3-benzoxazin-2-one
CID 46838382
3-Benzyl-6-methyl-4-thioxo-1,3-benzoxazin-2-one
CID 46838385
3-Benzyl-6-bromo-1,3-benzoxazine-2,4-dithione
CID 46838520
6-Chloro-3-[(4-fluorophenyl)methyl]-1,3-benzoxazine-2,4-dithione
CID 46838523
3-[(3,4-Dichlorophenyl)methyl]-1,3-benzoxazine-2,4-dithione
CID 46838659

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1,3-benzoxazine-2,4-dithione?
The IUPAC name of 3-benzyl-1,3-benzoxazine-2,4-dithione (CID 46838519) is 3-benzyl-1,3-benzoxazine-2,4-dithione.
What is the SMILES notation for 3-benzyl-1,3-benzoxazine-2,4-dithione?
The canonical SMILES for 3-benzyl-1,3-benzoxazine-2,4-dithione is S=c1oc2ccccc2c(=S)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-1,3-benzoxazine-2,4-dithione?
The InChIKey is ZUOWUFZCKLSRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NOS2/c18-14-12-8-4-5-9-13(12)17-15(19)16(14)10-11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of 3-benzyl-1,3-benzoxazine-2,4-dithione?
3-benzyl-1,3-benzoxazine-2,4-dithione has a molecular weight of 285.39 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1,3-benzoxazine-2,4-dithione is sourced from PubChem (CID 46838519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).