4-[(2-bromophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine

C15H15BrN2S — CID 54905540

IUPAC4-[(2-bromophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
SMILESNc1ccc2c(c1)N(Cc1ccccc1Br)CCS2
InChIInChI=1S/C15H15BrN2S/c16-13-4-2-1-3-11(13)10-18-7-8-19-15-6-5-12(17)9-14(15)18/h1-6,9H,7-8,10,17H2
InChIKeyDIRJYCZUDGVBMP-UHFFFAOYSA-N
MW335.27 g/mol
LogP4.14
Rot. Bonds2

About 4-[(2-bromophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine

4-[(2-bromophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine (PubChem CID 54905540) has the molecular formula C15H15BrN2S and a molecular weight of 335.27 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine.

Molecular Properties

Compound Name4-[(2-bromophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
PubChem CID54905540
Molecular FormulaC15H15BrN2S
Molecular Weight335.27 g/mol
Exact Mass334.01
IUPAC Name4-[(2-bromophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
SMILESNc1ccc2c(c1)N(Cc1ccccc1Br)CCS2
InChIInChI=1S/C15H15BrN2S/c16-13-4-2-1-3-11(13)10-18-7-8-19-15-6-5-12(17)9-14(15)18/h1-6,9H,7-8,10,17H2
InChIKeyDIRJYCZUDGVBMP-UHFFFAOYSA-N
XLogP4.14
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine?
The IUPAC name of 4-[(2-bromophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine (CID 54905540) is 4-[(2-bromophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine.
What is the SMILES notation for 4-[(2-bromophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine?
The canonical SMILES for 4-[(2-bromophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine is Nc1ccc2c(c1)N(Cc1ccccc1Br)CCS2.
What is the InChIKey of 4-[(2-bromophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine?
The InChIKey is DIRJYCZUDGVBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2S/c16-13-4-2-1-3-11(13)10-18-7-8-19-15-6-5-12(17)9-14(15)18/h1-6,9H,7-8,10,17H2.
What are the key properties of 4-[(2-bromophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine?
4-[(2-bromophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine has a molecular weight of 335.27 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine is sourced from PubChem (CID 54905540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).