6-[(4,4-dimethylthian-3-yl)amino]-4H-1,4-benzoxazin-3-one

C15H20N2O2S — CID 79952207

IUPAC6-[(4,4-dimethylthian-3-yl)amino]-4H-1,4-benzoxazin-3-one
SMILESCC1(C)CCSCC1Nc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C15H20N2O2S/c1-15(2)5-6-20-9-13(15)16-10-3-4-12-11(7-10)17-14(18)8-19-12/h3-4,7,13,16H,5-6,8-9H2,1-2H3,(H,17,18)
InChIKeyOPTMBSBPUWOSLF-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.96
Rot. Bonds2

About 6-[(4,4-dimethylthian-3-yl)amino]-4H-1,4-benzoxazin-3-one

6-[(4,4-dimethylthian-3-yl)amino]-4H-1,4-benzoxazin-3-one (PubChem CID 79952207) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 6-[(4,4-dimethylthian-3-yl)amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(4,4-dimethylthian-3-yl)amino]-4H-1,4-benzoxazin-3-one
PubChem CID79952207
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name6-[(4,4-dimethylthian-3-yl)amino]-4H-1,4-benzoxazin-3-one
SMILESCC1(C)CCSCC1Nc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C15H20N2O2S/c1-15(2)5-6-20-9-13(15)16-10-3-4-12-11(7-10)17-14(18)8-19-12/h3-4,7,13,16H,5-6,8-9H2,1-2H3,(H,17,18)
InChIKeyOPTMBSBPUWOSLF-UHFFFAOYSA-N
XLogP2.96
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 6-[(4,4-dimethylthian-3-yl)amino]-4H-1,4-benzoxazin-3-one 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 6-[(4,4-dimethylthian-3-yl)amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(4,4-dimethylthian-3-yl)amino]-4H-1,4-benzoxazin-3-one (CID 79952207) is 6-[(4,4-dimethylthian-3-yl)amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(4,4-dimethylthian-3-yl)amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(4,4-dimethylthian-3-yl)amino]-4H-1,4-benzoxazin-3-one is CC1(C)CCSCC1Nc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[(4,4-dimethylthian-3-yl)amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is OPTMBSBPUWOSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-15(2)5-6-20-9-13(15)16-10-3-4-12-11(7-10)17-14(18)8-19-12/h3-4,7,13,16H,5-6,8-9H2,1-2H3,(H,17,18).
What are the key properties of 6-[(4,4-dimethylthian-3-yl)amino]-4H-1,4-benzoxazin-3-one?
6-[(4,4-dimethylthian-3-yl)amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 292.40 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,4-dimethylthian-3-yl)amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 79952207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).