2-methyl-4H-1,4-benzothiazine-3-thione

C9H9NS2 — CID 84614586

IUPAC2-methyl-4H-1,4-benzothiazine-3-thione
SMILESCC1Sc2ccccc2NC1=S
InChIInChI=1S/C9H9NS2/c1-6-9(11)10-7-4-2-3-5-8(7)12-6/h2-6H,1H3,(H,10,11)
InChIKeyZMUGAXHKDUCJHF-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.92
Rot. Bonds

About 2-methyl-4H-1,4-benzothiazine-3-thione

2-methyl-4H-1,4-benzothiazine-3-thione (PubChem CID 84614586) has the molecular formula C9H9NS2 and a molecular weight of 195.31 g/mol. Its IUPAC name is 2-methyl-4H-1,4-benzothiazine-3-thione.

Molecular Properties

Compound Name2-methyl-4H-1,4-benzothiazine-3-thione
PubChem CID84614586
Molecular FormulaC9H9NS2
Molecular Weight195.31 g/mol
Exact Mass195.02
IUPAC Name2-methyl-4H-1,4-benzothiazine-3-thione
SMILESCC1Sc2ccccc2NC1=S
InChIInChI=1S/C9H9NS2/c1-6-9(11)10-7-4-2-3-5-8(7)12-6/h2-6H,1H3,(H,10,11)
InChIKeyZMUGAXHKDUCJHF-UHFFFAOYSA-N
XLogP2.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-4H-1,4-benzothiazine-3-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

2-methyl-4H-1,4-benzothiazin-3-one;propane
CID 143681564
3-methyl-3,4-dihydro-1H-quinoxaline-2-thione
CID 21478536
ethane;2-methyl-2,3-dihydro-1,3-benzothiazole
CID 145235335
ethane;10H-phenothiazine
CID 90730014
N,N-dimethyl-2,3-dihydro-1,3-benzothiazol-2-amine
CID 146243816
(2S)-2-[(2R)-2,3-dihydro-1,3-benzothiazol-2-yl]-2,3-dihydro-1,3-benzothiazole
CID 92543565
[4-(2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium
CID 135720505
(2R,3R)-3-[(1R)-1-hydroxyethyl]-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 10799894
(2S)-2-[1-methyl-5-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]pyrrol-2-yl]-4H-1,4-benzothiazin-3-one
CID 2470520
2-(2,3-dihydro-1,3-benzothiazol-2-yldisulfanyl)-2,3-dihydro-1,3-benzothiazole;ethane
CID 91078039
bis(2,3-dihydro-1,3-benzothiazol-2-yl)methanethione
CID 175478062
copper;10H-phenothiazine;hydrochloride
CID 70634229

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4H-1,4-benzothiazine-3-thione?
The IUPAC name of 2-methyl-4H-1,4-benzothiazine-3-thione (CID 84614586) is 2-methyl-4H-1,4-benzothiazine-3-thione.
What is the SMILES notation for 2-methyl-4H-1,4-benzothiazine-3-thione?
The canonical SMILES for 2-methyl-4H-1,4-benzothiazine-3-thione is CC1Sc2ccccc2NC1=S.
What is the InChIKey of 2-methyl-4H-1,4-benzothiazine-3-thione?
The InChIKey is ZMUGAXHKDUCJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS2/c1-6-9(11)10-7-4-2-3-5-8(7)12-6/h2-6H,1H3,(H,10,11).
What are the key properties of 2-methyl-4H-1,4-benzothiazine-3-thione?
2-methyl-4H-1,4-benzothiazine-3-thione has a molecular weight of 195.31 g/mol, XLogP of 2.92, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4H-1,4-benzothiazine-3-thione is sourced from PubChem (CID 84614586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).