3-(4-fluorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione

C15H10FNO2S2 — CID 102213235

IUPAC3-(4-fluorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione
SMILESCOc1ccc2c(=S)n(-c3ccc(F)cc3)c(=S)oc2c1
InChIInChI=1S/C15H10FNO2S2/c1-18-11-6-7-12-13(8-11)19-15(21)17(14(12)20)10-4-2-9(16)3-5-10/h2-8H,1H3
InChIKeyHURYYUZHTQCJTN-UHFFFAOYSA-N
MW319.38 g/mol
LogP4.83
Rot. Bonds2

About 3-(4-fluorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione

3-(4-fluorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione (PubChem CID 102213235) has the molecular formula C15H10FNO2S2 and a molecular weight of 319.38 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione
PubChem CID102213235
Molecular FormulaC15H10FNO2S2
Molecular Weight319.38 g/mol
Exact Mass319.01
IUPAC Name3-(4-fluorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione
SMILESCOc1ccc2c(=S)n(-c3ccc(F)cc3)c(=S)oc2c1
InChIInChI=1S/C15H10FNO2S2/c1-18-11-6-7-12-13(8-11)19-15(21)17(14(12)20)10-4-2-9(16)3-5-10/h2-8H,1H3
InChIKeyHURYYUZHTQCJTN-UHFFFAOYSA-N
XLogP4.83
TPSA27.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-fluorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,4-dichlorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione
CID 102213238
6-methoxy-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione
CID 71591743
2-(4-fluorophenyl)-7-methoxychromene-4-thione
CID 46232007
6-chloro-3-(4-fluorophenyl)-1,3-benzoxazine-2,4-dithione
CID 71591845
3-(3-chlorophenyl)-7-methoxy-4-sulfanylidene-1,3-benzoxazin-2-one
CID 102213228
6-methoxy-3-methyl-1,3-benzoxazole-2-thione
CID 71320502
6-fluoro-3-(4-fluorophenyl)-4-sulfanylidene-1,3-benzoxazin-2-one
CID 71591586
1-[4-(4-fluorophenoxy)phenyl]-4-hydroxy-3-(4-methoxyphenyl)-5-methylimidazole-2-thione
CID 90935878
2-chloro-1-(4-fluorophenyl)-6-methoxyindole-3-carboxylic acid
CID 66920511
4-ethyl-7-methoxychromene-2-thione
CID 39732354
2-(4-fluorophenyl)-1-(4-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18856856
3-[(4-fluorobenzoyl)amino]-6-methoxy-1-benzofuran-2-carboxamide
CID 23148999

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione?
The IUPAC name of 3-(4-fluorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione (CID 102213235) is 3-(4-fluorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione.
What is the SMILES notation for 3-(4-fluorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione?
The canonical SMILES for 3-(4-fluorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione is COc1ccc2c(=S)n(-c3ccc(F)cc3)c(=S)oc2c1.
What is the InChIKey of 3-(4-fluorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione?
The InChIKey is HURYYUZHTQCJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO2S2/c1-18-11-6-7-12-13(8-11)19-15(21)17(14(12)20)10-4-2-9(16)3-5-10/h2-8H,1H3.
What are the key properties of 3-(4-fluorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione?
3-(4-fluorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione has a molecular weight of 319.38 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione is sourced from PubChem (CID 102213235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).