4,4-dimethyl-1H-3,1-benzoxazine-2-thione

C10H11NOS — CID 3032785

IUPAC4,4-dimethyl-1H-3,1-benzoxazine-2-thione
SMILESCC1(C)OC(=S)Nc2ccccc21
InChIInChI=1S/C10H11NOS/c1-10(2)7-5-3-4-6-8(7)11-9(13)12-10/h3-6H,1-2H3,(H,11,13)
InChIKeyDCXHYBSZULGYNI-UHFFFAOYSA-N
MW193.27 g/mol
LogP2.65
Rot. Bonds

About 4,4-dimethyl-1H-3,1-benzoxazine-2-thione

4,4-dimethyl-1H-3,1-benzoxazine-2-thione (PubChem CID 3032785) has the molecular formula C10H11NOS and a molecular weight of 193.27 g/mol. Its IUPAC name is 4,4-dimethyl-1H-3,1-benzoxazine-2-thione.

Molecular Properties

Compound Name4,4-dimethyl-1H-3,1-benzoxazine-2-thione
PubChem CID3032785
Molecular FormulaC10H11NOS
Molecular Weight193.27 g/mol
Exact Mass193.06
IUPAC Name4,4-dimethyl-1H-3,1-benzoxazine-2-thione
SMILESCC1(C)OC(=S)Nc2ccccc21
InChIInChI=1S/C10H11NOS/c1-10(2)7-5-3-4-6-8(7)11-9(13)12-10/h3-6H,1-2H3,(H,11,13)
InChIKeyDCXHYBSZULGYNI-UHFFFAOYSA-N
XLogP2.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,4-dimethyl-1H-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

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1H-3,1-benzoxazine-2-thione?
The IUPAC name of 4,4-dimethyl-1H-3,1-benzoxazine-2-thione (CID 3032785) is 4,4-dimethyl-1H-3,1-benzoxazine-2-thione.
What is the SMILES notation for 4,4-dimethyl-1H-3,1-benzoxazine-2-thione?
The canonical SMILES for 4,4-dimethyl-1H-3,1-benzoxazine-2-thione is CC1(C)OC(=S)Nc2ccccc21.
What is the InChIKey of 4,4-dimethyl-1H-3,1-benzoxazine-2-thione?
The InChIKey is DCXHYBSZULGYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NOS/c1-10(2)7-5-3-4-6-8(7)11-9(13)12-10/h3-6H,1-2H3,(H,11,13).
What are the key properties of 4,4-dimethyl-1H-3,1-benzoxazine-2-thione?
4,4-dimethyl-1H-3,1-benzoxazine-2-thione has a molecular weight of 193.27 g/mol, XLogP of 2.65, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1H-3,1-benzoxazine-2-thione is sourced from PubChem (CID 3032785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).