6-nitroso-3H-1,3-benzothiazole-2-thione

C7H4N2OS2 — CID 156569079

IUPAC6-nitroso-3H-1,3-benzothiazole-2-thione
SMILESO=Nc1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C7H4N2OS2/c10-9-4-1-2-5-6(3-4)12-7(11)8-5/h1-3H,(H,8,11)
InChIKeyHETUOOMNDNIHJF-UHFFFAOYSA-N
MW196.26 g/mol
LogP3.36
Rot. Bonds1

About 6-nitroso-3H-1,3-benzothiazole-2-thione

6-nitroso-3H-1,3-benzothiazole-2-thione (PubChem CID 156569079) has the molecular formula C7H4N2OS2 and a molecular weight of 196.26 g/mol. Its IUPAC name is 6-nitroso-3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name6-nitroso-3H-1,3-benzothiazole-2-thione
PubChem CID156569079
Molecular FormulaC7H4N2OS2
Molecular Weight196.26 g/mol
Exact Mass195.98
IUPAC Name6-nitroso-3H-1,3-benzothiazole-2-thione
SMILESO=Nc1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C7H4N2OS2/c10-9-4-1-2-5-6(3-4)12-7(11)8-5/h1-3H,(H,8,11)
InChIKeyHETUOOMNDNIHJF-UHFFFAOYSA-N
XLogP3.36
TPSA45.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.26
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Mercaptobenzothiazole
CID 697993
6-Amino-2-mercaptobenzothiazole
CID 853584
2(3H)-Benzothiazolethione, 6-nitro-
CID 947375
2(3H)-Benzothiazolone, 6-nitro-
CID 641571
Zinc di(benzothiazol-2-yl) disulphide
CID 21930509
5-Nitrobenzothiazole-2-thiol
CID 4995376
N-(2-Sulfanylidene-2,3-dihydro-1,3-benzothiazol-6-yl)acetamide
CID 4523341
2(3h)-benzothiazolethione, zinc salt
CID 3000735
6-Amino-2,3-dihydro-1,3-benzothiazole-2-thiol
CID 45487208
6-Fluoro-2-mercaptobenzothiazole
CID 2737353
5-Fluoro-2-mercaptobenzothiazole
CID 2774531
1,3-Benzothiazole-2(3H)-thione--lead (1/1)
CID 20426763

Frequently Asked Questions

What is the IUPAC name of 6-nitroso-3H-1,3-benzothiazole-2-thione?
The IUPAC name of 6-nitroso-3H-1,3-benzothiazole-2-thione (CID 156569079) is 6-nitroso-3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for 6-nitroso-3H-1,3-benzothiazole-2-thione?
The canonical SMILES for 6-nitroso-3H-1,3-benzothiazole-2-thione is O=Nc1ccc2[nH]c(=S)sc2c1.
What is the InChIKey of 6-nitroso-3H-1,3-benzothiazole-2-thione?
The InChIKey is HETUOOMNDNIHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2OS2/c10-9-4-1-2-5-6(3-4)12-7(11)8-5/h1-3H,(H,8,11).
What are the key properties of 6-nitroso-3H-1,3-benzothiazole-2-thione?
6-nitroso-3H-1,3-benzothiazole-2-thione has a molecular weight of 196.26 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitroso-3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 156569079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).