2-(1,2-benzothiazol-4-yl)ethanimidamide

C9H9N3S — CID 83877838

IUPAC2-(1,2-benzothiazol-4-yl)ethanimidamide
SMILES[H]/N=C(\N)Cc1cccc2sncc12
InChIInChI=1S/C9H9N3S/c10-9(11)4-6-2-1-3-8-7(6)5-12-13-8/h1-3,5H,4H2,(H3,10,11)
InChIKeyVYHMLFLYRBBUBP-UHFFFAOYSA-N
MW191.26 g/mol
LogP1.77
Rot. Bonds2

About 2-(1,2-benzothiazol-4-yl)ethanimidamide

2-(1,2-benzothiazol-4-yl)ethanimidamide (PubChem CID 83877838) has the molecular formula C9H9N3S and a molecular weight of 191.26 g/mol. Its IUPAC name is 2-(1,2-benzothiazol-4-yl)ethanimidamide.

Molecular Properties

Compound Name2-(1,2-benzothiazol-4-yl)ethanimidamide
PubChem CID83877838
Molecular FormulaC9H9N3S
Molecular Weight191.26 g/mol
Exact Mass191.05
IUPAC Name2-(1,2-benzothiazol-4-yl)ethanimidamide
SMILES[H]/N=C(\N)Cc1cccc2sncc12
InChIInChI=1S/C9H9N3S/c10-9(11)4-6-2-1-3-8-7(6)5-12-13-8/h1-3,5H,4H2,(H3,10,11)
InChIKeyVYHMLFLYRBBUBP-UHFFFAOYSA-N
XLogP1.77
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 51.77
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

2-(3-chloro-2-methoxyphenyl)ethanimidamide
CID 83676619
2-(3-fluoro-2-hydroxyphenyl)ethanimidamide
CID 83676622
2-(2-bromo-3-chlorophenyl)ethanimidamide
CID 141257602
2-[4-(2-amino-2-iminoethyl)phenyl]ethanimidamide
CID 3685928
2-(2-nitrophenyl)ethanimidamide;hydrochloride
CID 172682235
2-phenylethanimidamide
CID 27787
2-[2-(6-methoxy-3-pyridinyl)phenyl]ethanimidamide;hydrochloride
CID 66622748
2-[2-(dimethylamino)-3-pyridinyl]ethanimidamide
CID 83875000
2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanimidamide
CID 83676356
2-(6-methyl-3-pyridinyl)ethanimidamide
CID 83676272
2-(4-methyl-3-pyridinyl)ethanimidamide
CID 83676274
2-(2,6-dichlorophenyl)ethanimidamide chloride
CID 45108783

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzothiazol-4-yl)ethanimidamide?
The IUPAC name of 2-(1,2-benzothiazol-4-yl)ethanimidamide (CID 83877838) is 2-(1,2-benzothiazol-4-yl)ethanimidamide.
What is the SMILES notation for 2-(1,2-benzothiazol-4-yl)ethanimidamide?
The canonical SMILES for 2-(1,2-benzothiazol-4-yl)ethanimidamide is [H]/N=C(\N)Cc1cccc2sncc12.
What is the InChIKey of 2-(1,2-benzothiazol-4-yl)ethanimidamide?
The InChIKey is VYHMLFLYRBBUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S/c10-9(11)4-6-2-1-3-8-7(6)5-12-13-8/h1-3,5H,4H2,(H3,10,11).
What are the key properties of 2-(1,2-benzothiazol-4-yl)ethanimidamide?
2-(1,2-benzothiazol-4-yl)ethanimidamide has a molecular weight of 191.26 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzothiazol-4-yl)ethanimidamide is sourced from PubChem (CID 83877838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).