2-[(2,1,3-benzothiadiazol-5-ylamino)methylidene]propanedinitrile

C10H5N5S — CID 137346091

IUPAC2-[(2,1,3-benzothiadiazol-5-ylamino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc2nsnc2c1
InChIInChI=1S/C10H5N5S/c11-4-7(5-12)6-13-8-1-2-9-10(3-8)15-16-14-9/h1-3,6,13H
InChIKeyOEVJJIHZYUDWIE-UHFFFAOYSA-N
MW227.25 g/mol
LogP2.03
Rot. Bonds2

About 2-[(2,1,3-benzothiadiazol-5-ylamino)methylidene]propanedinitrile

2-[(2,1,3-benzothiadiazol-5-ylamino)methylidene]propanedinitrile (PubChem CID 137346091) has the molecular formula C10H5N5S and a molecular weight of 227.25 g/mol. Its IUPAC name is 2-[(2,1,3-benzothiadiazol-5-ylamino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2,1,3-benzothiadiazol-5-ylamino)methylidene]propanedinitrile
PubChem CID137346091
Molecular FormulaC10H5N5S
Molecular Weight227.25 g/mol
Exact Mass227.03
IUPAC Name2-[(2,1,3-benzothiadiazol-5-ylamino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc2nsnc2c1
InChIInChI=1S/C10H5N5S/c11-4-7(5-12)6-13-8-1-2-9-10(3-8)15-16-14-9/h1-3,6,13H
InChIKeyOEVJJIHZYUDWIE-UHFFFAOYSA-N
XLogP2.03
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,1,3-benzothiadiazol-5-ylamino)methylidene]propanedinitrile?
The IUPAC name of 2-[(2,1,3-benzothiadiazol-5-ylamino)methylidene]propanedinitrile (CID 137346091) is 2-[(2,1,3-benzothiadiazol-5-ylamino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2,1,3-benzothiadiazol-5-ylamino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2,1,3-benzothiadiazol-5-ylamino)methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc2nsnc2c1.
What is the InChIKey of 2-[(2,1,3-benzothiadiazol-5-ylamino)methylidene]propanedinitrile?
The InChIKey is OEVJJIHZYUDWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5N5S/c11-4-7(5-12)6-13-8-1-2-9-10(3-8)15-16-14-9/h1-3,6,13H.
What are the key properties of 2-[(2,1,3-benzothiadiazol-5-ylamino)methylidene]propanedinitrile?
2-[(2,1,3-benzothiadiazol-5-ylamino)methylidene]propanedinitrile has a molecular weight of 227.25 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,1,3-benzothiadiazol-5-ylamino)methylidene]propanedinitrile is sourced from PubChem (CID 137346091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).