1,3-benzothiazole-4-carboximidamide

C8H7N3S — CID 83677254

IUPAC1,3-benzothiazole-4-carboximidamide
SMILES[H]/N=C(\N)c1cccc2scnc12
InChIInChI=1S/C8H7N3S/c9-8(10)5-2-1-3-6-7(5)11-4-12-6/h1-4H,(H3,9,10)
InChIKeyMCGVACHPLRCADG-UHFFFAOYSA-N
MW177.23 g/mol
LogP1.58
Rot. Bonds1

About 1,3-benzothiazole-4-carboximidamide

1,3-benzothiazole-4-carboximidamide (PubChem CID 83677254) has the molecular formula C8H7N3S and a molecular weight of 177.23 g/mol. Its IUPAC name is 1,3-benzothiazole-4-carboximidamide.

Molecular Properties

Compound Name1,3-benzothiazole-4-carboximidamide
PubChem CID83677254
Molecular FormulaC8H7N3S
Molecular Weight177.23 g/mol
Exact Mass177.04
IUPAC Name1,3-benzothiazole-4-carboximidamide
SMILES[H]/N=C(\N)c1cccc2scnc12
InChIInChI=1S/C8H7N3S/c9-8(10)5-2-1-3-6-7(5)11-4-12-6/h1-4H,(H3,9,10)
InChIKeyMCGVACHPLRCADG-UHFFFAOYSA-N
XLogP1.58
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

biphenylene-1,8-dicarboximidamide
CID 71696896
1-hydroxybenzimidazole-4-carboximidamide
CID 122687135
1-benzothiophene-3-carboximidamide;hydrate;hydrochloride
CID 2776350
2-[5-(4-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-1H-benzimidazole-4-carboximidamide
CID 57107568
4-chloro-2-methylquinoline-8-carboximidamide
CID 82573524
2-(propan-2-ylamino)pyridine-3-carboximidamide
CID 22416553
pyridine-2,6-dicarboximidamide
CID 23373306
2-[5-(2-carbamimidoylphenyl)thiophen-2-yl]benzenecarboximidamide
CID 19362129
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-fluorobenzenecarboximidamide
CID 107118435
2-(2-carbamimidoyl-N-diazenylanilino)benzenecarboximidamide
CID 163938469
2-[bis(2-methylpropyl)amino]pyridine-3-carboximidamide
CID 61377512
2-prop-1-en-2-ylbenzenecarboximidamide
CID 147713579

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole-4-carboximidamide?
The IUPAC name of 1,3-benzothiazole-4-carboximidamide (CID 83677254) is 1,3-benzothiazole-4-carboximidamide.
What is the SMILES notation for 1,3-benzothiazole-4-carboximidamide?
The canonical SMILES for 1,3-benzothiazole-4-carboximidamide is [H]/N=C(\N)c1cccc2scnc12.
What is the InChIKey of 1,3-benzothiazole-4-carboximidamide?
The InChIKey is MCGVACHPLRCADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3S/c9-8(10)5-2-1-3-6-7(5)11-4-12-6/h1-4H,(H3,9,10).
What are the key properties of 1,3-benzothiazole-4-carboximidamide?
1,3-benzothiazole-4-carboximidamide has a molecular weight of 177.23 g/mol, XLogP of 1.58, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole-4-carboximidamide is sourced from PubChem (CID 83677254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).