2-(1,3-benzothiazol-5-ylmethylimino)propanedinitrile

C11H6N4S — CID 167561437

IUPAC2-(1,3-benzothiazol-5-ylmethylimino)propanedinitrile
SMILESN#CC(C#N)=NCc1ccc2scnc2c1
InChIInChI=1S/C11H6N4S/c12-4-9(5-13)14-6-8-1-2-11-10(3-8)15-7-16-11/h1-3,7H,6H2
InChIKeyDSCBJABESPCYBB-UHFFFAOYSA-N
MW226.26 g/mol
LogP2.28
Rot. Bonds2

About 2-(1,3-benzothiazol-5-ylmethylimino)propanedinitrile

2-(1,3-benzothiazol-5-ylmethylimino)propanedinitrile (PubChem CID 167561437) has the molecular formula C11H6N4S and a molecular weight of 226.26 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-5-ylmethylimino)propanedinitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-5-ylmethylimino)propanedinitrile
PubChem CID167561437
Molecular FormulaC11H6N4S
Molecular Weight226.26 g/mol
Exact Mass226.03
IUPAC Name2-(1,3-benzothiazol-5-ylmethylimino)propanedinitrile
SMILESN#CC(C#N)=NCc1ccc2scnc2c1
InChIInChI=1S/C11H6N4S/c12-4-9(5-13)14-6-8-1-2-11-10(3-8)15-7-16-11/h1-3,7H,6H2
InChIKeyDSCBJABESPCYBB-UHFFFAOYSA-N
XLogP2.28
TPSA72.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-5-yl)acetonitrile
CID 82490527
1,3-benzothiazole-5-carbonitrile
CID 10702104
2-[1,3-benzothiazol-5-yl(hydroxy)methylidene]propanedinitrile
CID 121276903
3-(1,3-benzothiazol-5-yl)propanoic acid
CID 57294520
2-[[2-(4-fluorophenyl)-1,3-benzothiazol-6-yl]methylimino]propanedinitrile
CID 167648771
2-[(2-oxo-3H-1,3-benzothiazol-6-yl)methylimino]propanedinitrile
CID 167690608
5-(3-methylbutyl)-1,3-benzothiazole
CID 58439655
1,3-benzothiazol-5-ol
CID 3596506
N-[6-[(dicyanomethylideneamino)methyl]-1,3-benzothiazol-2-yl]-3-hydroxypyridine-2-carboxamide
CID 167710165
methyl 3-(1,3-benzothiazol-5-yl)propanoate
CID 139991151
2-[[4-(5-fluoropyrimidin-2-yl)phenyl]methylimino]propanedinitrile
CID 167676932
1-(1,3-benzothiazol-5-yl)ethanol
CID 45077207

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-5-ylmethylimino)propanedinitrile?
The IUPAC name of 2-(1,3-benzothiazol-5-ylmethylimino)propanedinitrile (CID 167561437) is 2-(1,3-benzothiazol-5-ylmethylimino)propanedinitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-5-ylmethylimino)propanedinitrile?
The canonical SMILES for 2-(1,3-benzothiazol-5-ylmethylimino)propanedinitrile is N#CC(C#N)=NCc1ccc2scnc2c1.
What is the InChIKey of 2-(1,3-benzothiazol-5-ylmethylimino)propanedinitrile?
The InChIKey is DSCBJABESPCYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N4S/c12-4-9(5-13)14-6-8-1-2-11-10(3-8)15-7-16-11/h1-3,7H,6H2.
What are the key properties of 2-(1,3-benzothiazol-5-ylmethylimino)propanedinitrile?
2-(1,3-benzothiazol-5-ylmethylimino)propanedinitrile has a molecular weight of 226.26 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-5-ylmethylimino)propanedinitrile is sourced from PubChem (CID 167561437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).