3,4-dihydro-2H-1,4-benzothiazin-6-amine;3,4-dihydro-2H-1,4-benzothiazin-7-amine;3,4-dihydro-2H-1,4-benzoxazin-7-amine

C24H30N6OS2 — CID 158162839

IUPAC3,4-dihydro-2H-1,4-benzothiazin-6-amine;3,4-dihydro-2H-1,4-benzothiazin-7-amine;3,4-dihydro-2H-1,4-benzoxazin-7-amine
SMILESNc1ccc2c(c1)NCCS2.Nc1ccc2c(c1)OCCN2.Nc1ccc2c(c1)SCCN2
InChIInChI=1S/C8H10N2O.2C8H10N2S/c9-6-1-2-7-8(5-6)11-4-3-10-7;9-6-1-2-8-7(5-6)10-3-4-11-8;9-6-1-2-7-8(5-6)11-4-3-10-7/h3*1-2,5,10H,3-4,9H2
InChIKeyFWMHXTHMKIYXJR-UHFFFAOYSA-N
MW482.68 g/mol
LogP4.65
Rot. Bonds

About 3,4-dihydro-2H-1,4-benzothiazin-6-amine;3,4-dihydro-2H-1,4-benzothiazin-7-amine;3,4-dihydro-2H-1,4-benzoxazin-7-amine

3,4-dihydro-2H-1,4-benzothiazin-6-amine;3,4-dihydro-2H-1,4-benzothiazin-7-amine;3,4-dihydro-2H-1,4-benzoxazin-7-amine (PubChem CID 158162839) has the molecular formula C24H30N6OS2 and a molecular weight of 482.68 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,4-benzothiazin-6-amine;3,4-dihydro-2H-1,4-benzothiazin-7-amine;3,4-dihydro-2H-1,4-benzoxazin-7-amine.

Molecular Properties

Compound Name3,4-dihydro-2H-1,4-benzothiazin-6-amine;3,4-dihydro-2H-1,4-benzothiazin-7-amine;3,4-dihydro-2H-1,4-benzoxazin-7-amine
PubChem CID158162839
Molecular FormulaC24H30N6OS2
Molecular Weight482.68 g/mol
Exact Mass482.19
IUPAC Name3,4-dihydro-2H-1,4-benzothiazin-6-amine;3,4-dihydro-2H-1,4-benzothiazin-7-amine;3,4-dihydro-2H-1,4-benzoxazin-7-amine
SMILESNc1ccc2c(c1)NCCS2.Nc1ccc2c(c1)OCCN2.Nc1ccc2c(c1)SCCN2
InChIInChI=1S/C8H10N2O.2C8H10N2S/c9-6-1-2-7-8(5-6)11-4-3-10-7;9-6-1-2-8-7(5-6)10-3-4-11-8;9-6-1-2-7-8(5-6)11-4-3-10-7/h3*1-2,5,10H,3-4,9H2
InChIKeyFWMHXTHMKIYXJR-UHFFFAOYSA-N
XLogP4.65
TPSA123.38 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.68
LogP ≤ 54.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3,4-dihydro-2H-1,4-benzothiazin-6-amine;3,4-dihydro-2H-1,4-benzothiazin-7-amine;3,4-dihydro-2H-1,4-benzoxazin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,4-benzothiazin-6-amine;3,4-dihydro-2H-1,4-benzothiazin-7-amine;3,4-dihydro-2H-1,4-benzoxazin-7-amine?
The IUPAC name of 3,4-dihydro-2H-1,4-benzothiazin-6-amine;3,4-dihydro-2H-1,4-benzothiazin-7-amine;3,4-dihydro-2H-1,4-benzoxazin-7-amine (CID 158162839) is 3,4-dihydro-2H-1,4-benzothiazin-6-amine;3,4-dihydro-2H-1,4-benzothiazin-7-amine;3,4-dihydro-2H-1,4-benzoxazin-7-amine.
What is the SMILES notation for 3,4-dihydro-2H-1,4-benzothiazin-6-amine;3,4-dihydro-2H-1,4-benzothiazin-7-amine;3,4-dihydro-2H-1,4-benzoxazin-7-amine?
The canonical SMILES for 3,4-dihydro-2H-1,4-benzothiazin-6-amine;3,4-dihydro-2H-1,4-benzothiazin-7-amine;3,4-dihydro-2H-1,4-benzoxazin-7-amine is Nc1ccc2c(c1)NCCS2.Nc1ccc2c(c1)OCCN2.Nc1ccc2c(c1)SCCN2.
What is the InChIKey of 3,4-dihydro-2H-1,4-benzothiazin-6-amine;3,4-dihydro-2H-1,4-benzothiazin-7-amine;3,4-dihydro-2H-1,4-benzoxazin-7-amine?
The InChIKey is FWMHXTHMKIYXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O.2C8H10N2S/c9-6-1-2-7-8(5-6)11-4-3-10-7;9-6-1-2-8-7(5-6)10-3-4-11-8;9-6-1-2-7-8(5-6)11-4-3-10-7/h3*1-2,5,10H,3-4,9H2.
What are the key properties of 3,4-dihydro-2H-1,4-benzothiazin-6-amine;3,4-dihydro-2H-1,4-benzothiazin-7-amine;3,4-dihydro-2H-1,4-benzoxazin-7-amine?
3,4-dihydro-2H-1,4-benzothiazin-6-amine;3,4-dihydro-2H-1,4-benzothiazin-7-amine;3,4-dihydro-2H-1,4-benzoxazin-7-amine has a molecular weight of 482.68 g/mol, XLogP of 4.65, 0 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,4-benzothiazin-6-amine;3,4-dihydro-2H-1,4-benzothiazin-7-amine;3,4-dihydro-2H-1,4-benzoxazin-7-amine is sourced from PubChem (CID 158162839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).