1,3-benzothiazole;isothiocyanic acid

C8H6N2S2 — CID 175251975

IUPAC1,3-benzothiazole;isothiocyanic acid
SMILESN=C=S.c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.CHNS/c1-2-4-7-6(3-1)8-5-9-7;2-1-3/h1-5H;2H
InChIKeyXJDOEHWHZGFFDM-UHFFFAOYSA-N
MW194.28 g/mol
LogP2.96
Rot. Bonds

About 1,3-benzothiazole;isothiocyanic acid

1,3-benzothiazole;isothiocyanic acid (PubChem CID 175251975) has the molecular formula C8H6N2S2 and a molecular weight of 194.28 g/mol. Its IUPAC name is 1,3-benzothiazole;isothiocyanic acid.

Molecular Properties

Compound Name1,3-benzothiazole;isothiocyanic acid
PubChem CID175251975
Molecular FormulaC8H6N2S2
Molecular Weight194.28 g/mol
Exact Mass194.00
IUPAC Name1,3-benzothiazole;isothiocyanic acid
SMILESN=C=S.c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.CHNS/c1-2-4-7-6(3-1)8-5-9-7;2-1-3/h1-5H;2H
InChIKeyXJDOEHWHZGFFDM-UHFFFAOYSA-N
XLogP2.96
TPSA36.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

octakis(1,3-benzothiazole);sulfane
CID 173324926
1,3-benzothiazole;trihydrochloride
CID 162189976
1,3-benzothiazole;zinc
CID 66588590
azane;1,3-benzothiazole
CID 68815700
calcium;1,3-benzothiazole;hydride
CID 174565212
1,3-benzothiazole;thiohydroxylamine
CID 174771488
1,3-benzothiazole;quinoxaline
CID 139508476
benzene;1,3-benzothiazole;cyclohexane
CID 158485406
1,3-benzothiazole;ethane-1,2-diol
CID 158729735
1,3-benzothiazole;formamide
CID 160548939
CID 131664049
CID 131664049
1,3-benzothiazole;sulfuric acid
CID 174851582

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;isothiocyanic acid?
The IUPAC name of 1,3-benzothiazole;isothiocyanic acid (CID 175251975) is 1,3-benzothiazole;isothiocyanic acid.
What is the SMILES notation for 1,3-benzothiazole;isothiocyanic acid?
The canonical SMILES for 1,3-benzothiazole;isothiocyanic acid is N=C=S.c1ccc2scnc2c1.
What is the InChIKey of 1,3-benzothiazole;isothiocyanic acid?
The InChIKey is XJDOEHWHZGFFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS.CHNS/c1-2-4-7-6(3-1)8-5-9-7;2-1-3/h1-5H;2H.
What are the key properties of 1,3-benzothiazole;isothiocyanic acid?
1,3-benzothiazole;isothiocyanic acid has a molecular weight of 194.28 g/mol, XLogP of 2.96, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole;isothiocyanic acid is sourced from PubChem (CID 175251975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).