3-[(4-hydroxyanilino)methyl]-1,3-benzothiazole-2-thione;dihydrochloride

C14H14Cl2N2OS2 — CID 146050424

IUPAC3-[(4-hydroxyanilino)methyl]-1,3-benzothiazole-2-thione;dihydrochloride
SMILESCl.Cl.Oc1ccc(NCn2c(=S)sc3ccccc32)cc1
InChIInChI=1S/C14H12N2OS2.2ClH/c17-11-7-5-10(6-8-11)15-9-16-12-3-1-2-4-13(12)19-14(16)18;;/h1-8,15,17H,9H2;2*1H
InChIKeyPLTDPMVCVPHVTQ-UHFFFAOYSA-N
MW361.32 g/mol
LogP5.05
Rot. Bonds3

About 3-[(4-hydroxyanilino)methyl]-1,3-benzothiazole-2-thione;dihydrochloride

3-[(4-hydroxyanilino)methyl]-1,3-benzothiazole-2-thione;dihydrochloride (PubChem CID 146050424) has the molecular formula C14H14Cl2N2OS2 and a molecular weight of 361.32 g/mol. Its IUPAC name is 3-[(4-hydroxyanilino)methyl]-1,3-benzothiazole-2-thione;dihydrochloride.

Molecular Properties

Compound Name3-[(4-hydroxyanilino)methyl]-1,3-benzothiazole-2-thione;dihydrochloride
PubChem CID146050424
Molecular FormulaC14H14Cl2N2OS2
Molecular Weight361.32 g/mol
Exact Mass359.99
IUPAC Name3-[(4-hydroxyanilino)methyl]-1,3-benzothiazole-2-thione;dihydrochloride
SMILESCl.Cl.Oc1ccc(NCn2c(=S)sc3ccccc32)cc1
InChIInChI=1S/C14H12N2OS2.2ClH/c17-11-7-5-10(6-8-11)15-9-16-12-3-1-2-4-13(12)19-14(16)18;;/h1-8,15,17H,9H2;2*1H
InChIKeyPLTDPMVCVPHVTQ-UHFFFAOYSA-N
XLogP5.05
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.32
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-phenyldiazenylanilino)methyl]-1,3-benzothiazole-2-thione
CID 4593135
3-ethyl-1,3-benzothiazole-2-thione
CID 597606
3-propyl-1,3-benzothiazole-2-thione
CID 12558451
3-[(E)-3-(hydroxyamino)prop-2-enyl]-1,3-benzothiazole-2-thione
CID 2223619
3-[[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]-1,3-benzothiazole-2-thione
CID 10433669
3-[[(2-nonylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]-1,3-benzothiazole-2-thione
CID 15230926
3-[[(2-octylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]-1,3-benzothiazole-2-thione
CID 10322639
2-(2-sulfanylidene-1,3-benzothiazol-3-yl)acetaldehyde
CID 174646789
4-(benzylamino)phenol;hydrochloride
CID 16738613
3-[(2E,4E)-5-hydroxy-6-methylhepta-2,4,6-trienyl]-1,3-benzothiazole-2-thione
CID 142192849
N-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
CID 39836218
4-amino-2-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135851128

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxyanilino)methyl]-1,3-benzothiazole-2-thione;dihydrochloride?
The IUPAC name of 3-[(4-hydroxyanilino)methyl]-1,3-benzothiazole-2-thione;dihydrochloride (CID 146050424) is 3-[(4-hydroxyanilino)methyl]-1,3-benzothiazole-2-thione;dihydrochloride.
What is the SMILES notation for 3-[(4-hydroxyanilino)methyl]-1,3-benzothiazole-2-thione;dihydrochloride?
The canonical SMILES for 3-[(4-hydroxyanilino)methyl]-1,3-benzothiazole-2-thione;dihydrochloride is Cl.Cl.Oc1ccc(NCn2c(=S)sc3ccccc32)cc1.
What is the InChIKey of 3-[(4-hydroxyanilino)methyl]-1,3-benzothiazole-2-thione;dihydrochloride?
The InChIKey is PLTDPMVCVPHVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS2.2ClH/c17-11-7-5-10(6-8-11)15-9-16-12-3-1-2-4-13(12)19-14(16)18;;/h1-8,15,17H,9H2;2*1H.
What are the key properties of 3-[(4-hydroxyanilino)methyl]-1,3-benzothiazole-2-thione;dihydrochloride?
3-[(4-hydroxyanilino)methyl]-1,3-benzothiazole-2-thione;dihydrochloride has a molecular weight of 361.32 g/mol, XLogP of 5.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxyanilino)methyl]-1,3-benzothiazole-2-thione;dihydrochloride is sourced from PubChem (CID 146050424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).