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

C7H4N2O2S2 — CID 947375

IUPAC6-nitro-3H-1,3-benzothiazole-2-thione
SMILESO=[N+]([O-])c1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C7H4N2O2S2/c10-9(11)4-1-2-5-6(3-4)13-7(12)8-5/h1-3H,(H,8,12)
InChIKeyQPOZGXKWWKLJDK-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.87
Rot. Bonds1

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

6-nitro-3H-1,3-benzothiazole-2-thione (PubChem CID 947375) has the molecular formula C7H4N2O2S2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 6-nitro-3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name6-nitro-3H-1,3-benzothiazole-2-thione
PubChem CID947375
Molecular FormulaC7H4N2O2S2
Molecular Weight212.25 g/mol
Exact Mass211.97
IUPAC Name6-nitro-3H-1,3-benzothiazole-2-thione
SMILESO=[N+]([O-])c1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C7H4N2O2S2/c10-9(11)4-1-2-5-6(3-4)13-7(12)8-5/h1-3H,(H,8,12)
InChIKeyQPOZGXKWWKLJDK-UHFFFAOYSA-N
XLogP2.87
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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)-Benzothiazolone, 6-nitro-
CID 641571
5-Nitrobenzothiazole-2-thiol
CID 4995376
3-(4-Nitroanilinomethyl)-2(3H)-benzothiazolethione
CID 258554
2(3H)-Benzothiazolone, 6-amino-
CID 6453329
2(3H)-benzothiazolone, 3-methyl-6-nitro-
CID 641570
4,5,6,7-tetradeuterio-3H-1,3-benzothiazole-2-thione
CID 71313699
6-Amino-1,3-benzothiazole-2-thiol hydrochloride
CID 165994438
3-Methyl-6-nitro-3H-benzothiazol-2-ylideneamine
CID 610527
6-Dimethylamino-2-merkaptobenzothiazol
CID 12413276
Mercapto benzo thiazole sulphide
CID 53779071

Frequently Asked Questions

What is the IUPAC name of 6-nitro-3H-1,3-benzothiazole-2-thione?
The IUPAC name of 6-nitro-3H-1,3-benzothiazole-2-thione (CID 947375) is 6-nitro-3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for 6-nitro-3H-1,3-benzothiazole-2-thione?
The canonical SMILES for 6-nitro-3H-1,3-benzothiazole-2-thione is O=[N+]([O-])c1ccc2[nH]c(=S)sc2c1.
What is the InChIKey of 6-nitro-3H-1,3-benzothiazole-2-thione?
The InChIKey is QPOZGXKWWKLJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O2S2/c10-9(11)4-1-2-5-6(3-4)13-7(12)8-5/h1-3H,(H,8,12).
What are the key properties of 6-nitro-3H-1,3-benzothiazole-2-thione?
6-nitro-3H-1,3-benzothiazole-2-thione has a molecular weight of 212.25 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 947375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).