1,3-benzothiazole;thiohydroxylamine

C7H8N2S2 — CID 174771488

IUPAC1,3-benzothiazole;thiohydroxylamine
SMILESNS.c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.H3NS/c1-2-4-7-6(3-1)8-5-9-7;1-2/h1-5H;2H,1H2
InChIKeyOWRSECPWXLIRLL-UHFFFAOYSA-N
MW184.29 g/mol
LogP2.09
Rot. Bonds

About 1,3-benzothiazole;thiohydroxylamine

1,3-benzothiazole;thiohydroxylamine (PubChem CID 174771488) has the molecular formula C7H8N2S2 and a molecular weight of 184.29 g/mol. Its IUPAC name is 1,3-benzothiazole;thiohydroxylamine.

Molecular Properties

Compound Name1,3-benzothiazole;thiohydroxylamine
PubChem CID174771488
Molecular FormulaC7H8N2S2
Molecular Weight184.29 g/mol
Exact Mass184.01
IUPAC Name1,3-benzothiazole;thiohydroxylamine
SMILESNS.c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.H3NS/c1-2-4-7-6(3-1)8-5-9-7;1-2/h1-5H;2H,1H2
InChIKeyOWRSECPWXLIRLL-UHFFFAOYSA-N
XLogP2.09
TPSA38.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.29
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

octakis(1,3-benzothiazole);sulfane
CID 173324926
1,3-benzothiazole;trihydrochloride
CID 162189976
azane;1,3-benzothiazole
CID 68815700
1,3-benzothiazole;zinc
CID 66588590
calcium;1,3-benzothiazole;hydride
CID 174565212
1,3-benzothiazole;propane-2-thiol
CID 175220020
1,3-benzothiazole;formamide
CID 160548939
1,3-benzothiazole;quinoxaline
CID 139508476
benzene;1,3-benzothiazole;cyclohexane
CID 158485406
2-aminobenzenethiol;1,3-benzothiazole
CID 176901024
1,3-benzothiazole;ethane-1,2-diol
CID 158729735
1,3-benzothiazole;2-sulfanylethanol
CID 175101345

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;thiohydroxylamine?
The IUPAC name of 1,3-benzothiazole;thiohydroxylamine (CID 174771488) is 1,3-benzothiazole;thiohydroxylamine.
What is the SMILES notation for 1,3-benzothiazole;thiohydroxylamine?
The canonical SMILES for 1,3-benzothiazole;thiohydroxylamine is NS.c1ccc2scnc2c1.
What is the InChIKey of 1,3-benzothiazole;thiohydroxylamine?
The InChIKey is OWRSECPWXLIRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS.H3NS/c1-2-4-7-6(3-1)8-5-9-7;1-2/h1-5H;2H,1H2.
What are the key properties of 1,3-benzothiazole;thiohydroxylamine?
1,3-benzothiazole;thiohydroxylamine has a molecular weight of 184.29 g/mol, XLogP of 2.09, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole;thiohydroxylamine is sourced from PubChem (CID 174771488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).