7-amino-4H-1,4-benzoxazine-3-thione

C8H8N2OS — CID 86593929

IUPAC7-amino-4H-1,4-benzoxazine-3-thione
SMILESNc1ccc2c(c1)OCC(=S)N2
InChIInChI=1S/C8H8N2OS/c9-5-1-2-6-7(3-5)11-4-8(12)10-6/h1-3H,4,9H2,(H,10,12)
InChIKeyLUVOAPSJJAZMLS-UHFFFAOYSA-N
MW180.23 g/mol
LogP1.40
Rot. Bonds

About 7-amino-4H-1,4-benzoxazine-3-thione

7-amino-4H-1,4-benzoxazine-3-thione (PubChem CID 86593929) has the molecular formula C8H8N2OS and a molecular weight of 180.23 g/mol. Its IUPAC name is 7-amino-4H-1,4-benzoxazine-3-thione.

Molecular Properties

Compound Name7-amino-4H-1,4-benzoxazine-3-thione
PubChem CID86593929
Molecular FormulaC8H8N2OS
Molecular Weight180.23 g/mol
Exact Mass180.04
IUPAC Name7-amino-4H-1,4-benzoxazine-3-thione
SMILESNc1ccc2c(c1)OCC(=S)N2
InChIInChI=1S/C8H8N2OS/c9-5-1-2-6-7(3-5)11-4-8(12)10-6/h1-3H,4,9H2,(H,10,12)
InChIKeyLUVOAPSJJAZMLS-UHFFFAOYSA-N
XLogP1.40
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-4H-1,4-benzoxazine-3-thione?
The IUPAC name of 7-amino-4H-1,4-benzoxazine-3-thione (CID 86593929) is 7-amino-4H-1,4-benzoxazine-3-thione.
What is the SMILES notation for 7-amino-4H-1,4-benzoxazine-3-thione?
The canonical SMILES for 7-amino-4H-1,4-benzoxazine-3-thione is Nc1ccc2c(c1)OCC(=S)N2.
What is the InChIKey of 7-amino-4H-1,4-benzoxazine-3-thione?
The InChIKey is LUVOAPSJJAZMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2OS/c9-5-1-2-6-7(3-5)11-4-8(12)10-6/h1-3H,4,9H2,(H,10,12).
What are the key properties of 7-amino-4H-1,4-benzoxazine-3-thione?
7-amino-4H-1,4-benzoxazine-3-thione has a molecular weight of 180.23 g/mol, XLogP of 1.40, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4H-1,4-benzoxazine-3-thione is sourced from PubChem (CID 86593929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).