1,1-bis(sulfanylidene)-3H-1,3-benzothiazole-2-thione

C7H5NS4 — CID 19704592

IUPAC1,1-bis(sulfanylidene)-3H-1,3-benzothiazole-2-thione
SMILESS=C1Nc2ccccc2S1(=S)=S
InChIInChI=1S/C7H5NS4/c9-7-8-5-3-1-2-4-6(5)12(7,10)11/h1-4H,(H,8,9)
InChIKeyKKDHWGOHWGLLPR-UHFFFAOYSA-N
MW231.39 g/mol
LogP1.83
Rot. Bonds

About 1,1-bis(sulfanylidene)-3H-1,3-benzothiazole-2-thione

1,1-bis(sulfanylidene)-3H-1,3-benzothiazole-2-thione (PubChem CID 19704592) has the molecular formula C7H5NS4 and a molecular weight of 231.39 g/mol. Its IUPAC name is 1,1-bis(sulfanylidene)-3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name1,1-bis(sulfanylidene)-3H-1,3-benzothiazole-2-thione
PubChem CID19704592
Molecular FormulaC7H5NS4
Molecular Weight231.39 g/mol
Exact Mass230.93
IUPAC Name1,1-bis(sulfanylidene)-3H-1,3-benzothiazole-2-thione
SMILESS=C1Nc2ccccc2S1(=S)=S
InChIInChI=1S/C7H5NS4/c9-7-8-5-3-1-2-4-6(5)12(7,10)11/h1-4H,(H,8,9)
InChIKeyKKDHWGOHWGLLPR-UHFFFAOYSA-N
XLogP1.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.39
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiobenzothiazole_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-Mercaptobenzothiazole
CID 697993
Benzothiazolone
CID 13625
5-Chloro-2-mercaptobenzothiazole
CID 2723842
6-Amino-2-mercaptobenzothiazole
CID 853584
3-Methylbenzothiazole-2(3H)-thione
CID 75264
2-Benzothiazolinone, 6-fluoro-
CID 44667
6-Chlorobenzothiazole-2-thiol
CID 3034649
Imidodicarbonimidic diamide, N-phenyl-, compd. with 2(3H)-benzothiazolethione (1:1)
CID 3034162
3-Hydroxymethyl-1,3-benzothiazole-2-thione
CID 854167
2,3-Dihydrobenzo[d]thiazole-2-thiol
CID 3266369
2-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)-N-phenylethanethioamide
CID 1712663
(2Z)-2-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)-N-phenylethanethioamide
CID 1712666

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(sulfanylidene)-3H-1,3-benzothiazole-2-thione?
The IUPAC name of 1,1-bis(sulfanylidene)-3H-1,3-benzothiazole-2-thione (CID 19704592) is 1,1-bis(sulfanylidene)-3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for 1,1-bis(sulfanylidene)-3H-1,3-benzothiazole-2-thione?
The canonical SMILES for 1,1-bis(sulfanylidene)-3H-1,3-benzothiazole-2-thione is S=C1Nc2ccccc2S1(=S)=S.
What is the InChIKey of 1,1-bis(sulfanylidene)-3H-1,3-benzothiazole-2-thione?
The InChIKey is KKDHWGOHWGLLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS4/c9-7-8-5-3-1-2-4-6(5)12(7,10)11/h1-4H,(H,8,9).
What are the key properties of 1,1-bis(sulfanylidene)-3H-1,3-benzothiazole-2-thione?
1,1-bis(sulfanylidene)-3H-1,3-benzothiazole-2-thione has a molecular weight of 231.39 g/mol, XLogP of 1.83, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(sulfanylidene)-3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 19704592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).