5-methoxy-1,4-dihydro-3,1-benzoxazine-2-thione

C9H9NO2S — CID 84773577

IUPAC5-methoxy-1,4-dihydro-3,1-benzoxazine-2-thione
SMILESCOc1cccc2c1COC(=S)N2
InChIInChI=1S/C9H9NO2S/c1-11-8-4-2-3-7-6(8)5-12-9(13)10-7/h2-4H,5H2,1H3,(H,10,13)
InChIKeyNNHDKRSQUNFZOB-UHFFFAOYSA-N
MW195.24 g/mol
LogP1.92
Rot. Bonds1

About 5-methoxy-1,4-dihydro-3,1-benzoxazine-2-thione

5-methoxy-1,4-dihydro-3,1-benzoxazine-2-thione (PubChem CID 84773577) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 5-methoxy-1,4-dihydro-3,1-benzoxazine-2-thione.

Molecular Properties

Compound Name5-methoxy-1,4-dihydro-3,1-benzoxazine-2-thione
PubChem CID84773577
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name5-methoxy-1,4-dihydro-3,1-benzoxazine-2-thione
SMILESCOc1cccc2c1COC(=S)N2
InChIInChI=1S/C9H9NO2S/c1-11-8-4-2-3-7-6(8)5-12-9(13)10-7/h2-4H,5H2,1H3,(H,10,13)
InChIKeyNNHDKRSQUNFZOB-UHFFFAOYSA-N
XLogP1.92
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-methoxy-1,4-dihydro-3,1-benzoxazine-2-thione 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

8-methoxy-3,3-dimethyl-2,4-dihydro-1,4-benzoxazine
CID 115095090
5-methoxy-2,2,3-trimethyl-3,4-dihydro-1H-quinoline
CID 117193828
4,4-difluoro-6-methoxy-1,2,3,5-tetrahydro-1-benzazepine
CID 84723504
6-methoxy-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
CID 115015195
5-methoxy-1,2,3,4-tetrahydroquinoline;dihydrochloride
CID 133058760
4-methoxyspiro[1,2-dihydroindole-3,1'-cyclopropane]
CID 72698777
8-methoxyspiro[4H-1,4-benzoxazine-2,1'-cyclobutane]-3-one
CID 115097204
8-methoxyspiro[4H-1,4-benzoxazine-2,1'-cyclopentane]-3-one
CID 115097570
1,8-dimethoxy-9,10-dihydroanthracene
CID 12651974
[(2S)-4-methoxy-2,3-dihydro-1H-indol-2-yl]methanol
CID 130665549
8-methoxy-2,2-dimethyl-4H-1,3-benzodioxine
CID 70446962
6-methoxy-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]indene
CID 90201598

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1,4-dihydro-3,1-benzoxazine-2-thione?
The IUPAC name of 5-methoxy-1,4-dihydro-3,1-benzoxazine-2-thione (CID 84773577) is 5-methoxy-1,4-dihydro-3,1-benzoxazine-2-thione.
What is the SMILES notation for 5-methoxy-1,4-dihydro-3,1-benzoxazine-2-thione?
The canonical SMILES for 5-methoxy-1,4-dihydro-3,1-benzoxazine-2-thione is COc1cccc2c1COC(=S)N2.
What is the InChIKey of 5-methoxy-1,4-dihydro-3,1-benzoxazine-2-thione?
The InChIKey is NNHDKRSQUNFZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-11-8-4-2-3-7-6(8)5-12-9(13)10-7/h2-4H,5H2,1H3,(H,10,13).
What are the key properties of 5-methoxy-1,4-dihydro-3,1-benzoxazine-2-thione?
5-methoxy-1,4-dihydro-3,1-benzoxazine-2-thione has a molecular weight of 195.24 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1,4-dihydro-3,1-benzoxazine-2-thione is sourced from PubChem (CID 84773577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).