7-(aminomethyl)-2-methyl-2,3-dihydro-1,3-benzothiazol-6-ol;dihydrochloride

C9H14Cl2N2OS — CID 90664887

IUPAC7-(aminomethyl)-2-methyl-2,3-dihydro-1,3-benzothiazol-6-ol;dihydrochloride
SMILESCC1Nc2ccc(O)c(CN)c2S1.Cl.Cl
InChIInChI=1S/C9H12N2OS.2ClH/c1-5-11-7-2-3-8(12)6(4-10)9(7)13-5;;/h2-3,5,11-12H,4,10H2,1H3;2*1H
InChIKeyGHVBPJQPNHBNPU-UHFFFAOYSA-N
MW269.20 g/mol
LogP2.56
Rot. Bonds1

About 7-(aminomethyl)-2-methyl-2,3-dihydro-1,3-benzothiazol-6-ol;dihydrochloride

7-(aminomethyl)-2-methyl-2,3-dihydro-1,3-benzothiazol-6-ol;dihydrochloride (PubChem CID 90664887) has the molecular formula C9H14Cl2N2OS and a molecular weight of 269.20 g/mol. Its IUPAC name is 7-(aminomethyl)-2-methyl-2,3-dihydro-1,3-benzothiazol-6-ol;dihydrochloride.

Molecular Properties

Compound Name7-(aminomethyl)-2-methyl-2,3-dihydro-1,3-benzothiazol-6-ol;dihydrochloride
PubChem CID90664887
Molecular FormulaC9H14Cl2N2OS
Molecular Weight269.20 g/mol
Exact Mass268.02
IUPAC Name7-(aminomethyl)-2-methyl-2,3-dihydro-1,3-benzothiazol-6-ol;dihydrochloride
SMILESCC1Nc2ccc(O)c(CN)c2S1.Cl.Cl
InChIInChI=1S/C9H12N2OS.2ClH/c1-5-11-7-2-3-8(12)6(4-10)9(7)13-5;;/h2-3,5,11-12H,4,10H2,1H3;2*1H
InChIKeyGHVBPJQPNHBNPU-UHFFFAOYSA-N
XLogP2.56
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.20
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(aminomethyl)-2-methyl-2,3-dihydro-1,3-benzothiazol-6-ol;dihydrochloride?
The IUPAC name of 7-(aminomethyl)-2-methyl-2,3-dihydro-1,3-benzothiazol-6-ol;dihydrochloride (CID 90664887) is 7-(aminomethyl)-2-methyl-2,3-dihydro-1,3-benzothiazol-6-ol;dihydrochloride.
What is the SMILES notation for 7-(aminomethyl)-2-methyl-2,3-dihydro-1,3-benzothiazol-6-ol;dihydrochloride?
The canonical SMILES for 7-(aminomethyl)-2-methyl-2,3-dihydro-1,3-benzothiazol-6-ol;dihydrochloride is CC1Nc2ccc(O)c(CN)c2S1.Cl.Cl.
What is the InChIKey of 7-(aminomethyl)-2-methyl-2,3-dihydro-1,3-benzothiazol-6-ol;dihydrochloride?
The InChIKey is GHVBPJQPNHBNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS.2ClH/c1-5-11-7-2-3-8(12)6(4-10)9(7)13-5;;/h2-3,5,11-12H,4,10H2,1H3;2*1H.
What are the key properties of 7-(aminomethyl)-2-methyl-2,3-dihydro-1,3-benzothiazol-6-ol;dihydrochloride?
7-(aminomethyl)-2-methyl-2,3-dihydro-1,3-benzothiazol-6-ol;dihydrochloride has a molecular weight of 269.20 g/mol, XLogP of 2.56, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(aminomethyl)-2-methyl-2,3-dihydro-1,3-benzothiazol-6-ol;dihydrochloride is sourced from PubChem (CID 90664887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).