N-(3-bromo-2-methylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine

C15H19BrN2S — CID 106363835

IUPACN-(3-bromo-2-methylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
SMILESCc1c(Br)cccc1NC1=NC2CCCCC2CS1
InChIInChI=1S/C15H19BrN2S/c1-10-12(16)6-4-8-13(10)17-15-18-14-7-3-2-5-11(14)9-19-15/h4,6,8,11,14H,2-3,5,7,9H2,1H3,(H,17,18)
InChIKeyMJVQFFMMGQBMGX-UHFFFAOYSA-N
MW339.30 g/mol
LogP4.83
Rot. Bonds1

About N-(3-bromo-2-methylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine

N-(3-bromo-2-methylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine (PubChem CID 106363835) has the molecular formula C15H19BrN2S and a molecular weight of 339.30 g/mol. Its IUPAC name is N-(3-bromo-2-methylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine.

Molecular Properties

Compound NameN-(3-bromo-2-methylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
PubChem CID106363835
Molecular FormulaC15H19BrN2S
Molecular Weight339.30 g/mol
Exact Mass338.05
IUPAC NameN-(3-bromo-2-methylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
SMILESCc1c(Br)cccc1NC1=NC2CCCCC2CS1
InChIInChI=1S/C15H19BrN2S/c1-10-12(16)6-4-8-13(10)17-15-18-14-7-3-2-5-11(14)9-19-15/h4,6,8,11,14H,2-3,5,7,9H2,1H3,(H,17,18)
InChIKeyMJVQFFMMGQBMGX-UHFFFAOYSA-N
XLogP4.83
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(3-bromo-2-methylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine with MolForge

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Related Compounds

N-(3-bromo-2-methylphenyl)-4-ethyl-4,5-dihydro-1,3-thiazol-2-amine
CID 107637513
N-(2-tert-butylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106363353
N-(2,4-dibromophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106362987
N-(3-bromo-2-methylphenyl)-4-phenyl-4,5-dihydro-1,3-thiazol-2-amine
CID 107637509
N-(2,4-dimethylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106362748
N-(2-bromo-4-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106362823
N-(3-bromo-2-methylphenyl)-4-(2-methoxyethyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 114211112
N-(3-bromo-2-methylphenyl)-5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-amine
CID 107637524
N-(2,3,4-trifluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106362670
N-(3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106362798
N-(2,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106362621
N-(4-ethylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106362781

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-methylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The IUPAC name of N-(3-bromo-2-methylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine (CID 106363835) is N-(3-bromo-2-methylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine.
What is the SMILES notation for N-(3-bromo-2-methylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The canonical SMILES for N-(3-bromo-2-methylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine is Cc1c(Br)cccc1NC1=NC2CCCCC2CS1.
What is the InChIKey of N-(3-bromo-2-methylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The InChIKey is MJVQFFMMGQBMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2S/c1-10-12(16)6-4-8-13(10)17-15-18-14-7-3-2-5-11(14)9-19-15/h4,6,8,11,14H,2-3,5,7,9H2,1H3,(H,17,18).
What are the key properties of N-(3-bromo-2-methylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
N-(3-bromo-2-methylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine has a molecular weight of 339.30 g/mol, XLogP of 4.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-methylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine is sourced from PubChem (CID 106363835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).