[(E)-1,3-benzothiazol-2-yldiazenyl]thiourea

C8H7N5S2 — CID 19154564

IUPAC[(E)-1,3-benzothiazol-2-yldiazenyl]thiourea
SMILESNC(=S)N/N=N/c1nc2ccccc2s1
InChIInChI=1S/C8H7N5S2/c9-7(14)11-13-12-8-10-5-3-1-2-4-6(5)15-8/h1-4H,(H3,9,10,11,12,14)
InChIKeyLBEXKPJSOUPQGN-UHFFFAOYSA-N
MW237.31 g/mol
LogP2.13
Rot. Bonds2

About [(E)-1,3-benzothiazol-2-yldiazenyl]thiourea

[(E)-1,3-benzothiazol-2-yldiazenyl]thiourea (PubChem CID 19154564) has the molecular formula C8H7N5S2 and a molecular weight of 237.31 g/mol. Its IUPAC name is [(E)-1,3-benzothiazol-2-yldiazenyl]thiourea.

Molecular Properties

Compound Name[(E)-1,3-benzothiazol-2-yldiazenyl]thiourea
PubChem CID19154564
Molecular FormulaC8H7N5S2
Molecular Weight237.31 g/mol
Exact Mass237.01
IUPAC Name[(E)-1,3-benzothiazol-2-yldiazenyl]thiourea
SMILESNC(=S)N/N=N/c1nc2ccccc2s1
InChIInChI=1S/C8H7N5S2/c9-7(14)11-13-12-8-10-5-3-1-2-4-6(5)15-8/h1-4H,(H3,9,10,11,12,14)
InChIKeyLBEXKPJSOUPQGN-UHFFFAOYSA-N
XLogP2.13
TPSA75.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_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

(1,3-benzothiazol-2-ylamino)thiourea
CID 14712207
methyl 2-[(2E)-2-(1,3-benzothiazol-2-ylimino)hydrazinyl]benzoate
CID 5367108
N'-(1,3-benzothiazol-2-yl)pyridine-2-carboximidamide
CID 54598241
N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyclopropylacetamide
CID 86232328
1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(2-fluorophenyl)urea
CID 171814746
N-(1,3-benzothiazol-2-yl)ethanimine
CID 1083282
4-(1,3-benzothiazol-2-yldiazenyl)-2-methylnaphthalene-1,3-diol
CID 135436607
3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120469
N-(1,3-benzothiazol-2-ylimino)-N'-(4-chloroanilino)ethanimidamide
CID 3912410
N'-anilino-N-(1,3-benzothiazol-2-ylimino)-2-hydroxybenzenecarboximidamide
CID 177407947
(2R)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-phenylcyclopropane-1-carboxamide
CID 123236409
[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]thiourea
CID 169360129

Frequently Asked Questions

What is the IUPAC name of [(E)-1,3-benzothiazol-2-yldiazenyl]thiourea?
The IUPAC name of [(E)-1,3-benzothiazol-2-yldiazenyl]thiourea (CID 19154564) is [(E)-1,3-benzothiazol-2-yldiazenyl]thiourea.
What is the SMILES notation for [(E)-1,3-benzothiazol-2-yldiazenyl]thiourea?
The canonical SMILES for [(E)-1,3-benzothiazol-2-yldiazenyl]thiourea is NC(=S)N/N=N/c1nc2ccccc2s1.
What is the InChIKey of [(E)-1,3-benzothiazol-2-yldiazenyl]thiourea?
The InChIKey is LBEXKPJSOUPQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5S2/c9-7(14)11-13-12-8-10-5-3-1-2-4-6(5)15-8/h1-4H,(H3,9,10,11,12,14).
What are the key properties of [(E)-1,3-benzothiazol-2-yldiazenyl]thiourea?
[(E)-1,3-benzothiazol-2-yldiazenyl]thiourea has a molecular weight of 237.31 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,3-benzothiazol-2-yldiazenyl]thiourea is sourced from PubChem (CID 19154564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).