(6S)-2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine;dihydrobromide

C7H11Br3N2S — CID 122163428

IUPAC(6S)-2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine;dihydrobromide
SMILESBr.Br.N[C@H]1CCc2nc(Br)sc2C1
InChIInChI=1S/C7H9BrN2S.2BrH/c8-7-10-5-2-1-4(9)3-6(5)11-7;;/h4H,1-3,9H2;2*1H/t4-;;/m0../s1
InChIKeyGDUZSZMVALXKGL-FHNDMYTFSA-N
MW394.96 g/mol
LogP2.88
Rot. Bonds

About (6S)-2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine;dihydrobromide

(6S)-2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine;dihydrobromide (PubChem CID 122163428) has the molecular formula C7H11Br3N2S and a molecular weight of 394.96 g/mol. Its IUPAC name is (6S)-2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine;dihydrobromide.

Molecular Properties

Compound Name(6S)-2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine;dihydrobromide
PubChem CID122163428
Molecular FormulaC7H11Br3N2S
Molecular Weight394.96 g/mol
Exact Mass391.82
IUPAC Name(6S)-2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine;dihydrobromide
SMILESBr.Br.N[C@H]1CCc2nc(Br)sc2C1
InChIInChI=1S/C7H9BrN2S.2BrH/c8-7-10-5-2-1-4(9)3-6(5)11-7;;/h4H,1-3,9H2;2*1H/t4-;;/m0../s1
InChIKeyGDUZSZMVALXKGL-FHNDMYTFSA-N
XLogP2.88
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.96
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine;dihydrobromide?
The IUPAC name of (6S)-2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine;dihydrobromide (CID 122163428) is (6S)-2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine;dihydrobromide.
What is the SMILES notation for (6S)-2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine;dihydrobromide?
The canonical SMILES for (6S)-2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine;dihydrobromide is Br.Br.N[C@H]1CCc2nc(Br)sc2C1.
What is the InChIKey of (6S)-2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine;dihydrobromide?
The InChIKey is GDUZSZMVALXKGL-FHNDMYTFSA-N. The full InChI is InChI=1S/C7H9BrN2S.2BrH/c8-7-10-5-2-1-4(9)3-6(5)11-7;;/h4H,1-3,9H2;2*1H/t4-;;/m0../s1.
What are the key properties of (6S)-2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine;dihydrobromide?
(6S)-2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine;dihydrobromide has a molecular weight of 394.96 g/mol, XLogP of 2.88, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine;dihydrobromide is sourced from PubChem (CID 122163428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).