2-[(2-amino-1,3-thiazol-5-yl)methylidene]propanedinitrile

C7H4N4S — CID 102375483

IUPAC2-[(2-amino-1,3-thiazol-5-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cnc(N)s1
InChIInChI=1S/C7H4N4S/c8-2-5(3-9)1-6-4-11-7(10)12-6/h1,4H,(H2,10,11)
InChIKeyLACWMOUYUMQVFC-UHFFFAOYSA-N
MW176.20 g/mol
LogP1.16
Rot. Bonds1

About 2-[(2-amino-1,3-thiazol-5-yl)methylidene]propanedinitrile

2-[(2-amino-1,3-thiazol-5-yl)methylidene]propanedinitrile (PubChem CID 102375483) has the molecular formula C7H4N4S and a molecular weight of 176.20 g/mol. Its IUPAC name is 2-[(2-amino-1,3-thiazol-5-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2-amino-1,3-thiazol-5-yl)methylidene]propanedinitrile
PubChem CID102375483
Molecular FormulaC7H4N4S
Molecular Weight176.20 g/mol
Exact Mass176.02
IUPAC Name2-[(2-amino-1,3-thiazol-5-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cnc(N)s1
InChIInChI=1S/C7H4N4S/c8-2-5(3-9)1-6-4-11-7(10)12-6/h1,4H,(H2,10,11)
InChIKeyLACWMOUYUMQVFC-UHFFFAOYSA-N
XLogP1.16
TPSA86.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.20
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-amino-1,3-thiazol-5-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(2-amino-1,3-thiazol-5-yl)methylidene]propanedinitrile (CID 102375483) is 2-[(2-amino-1,3-thiazol-5-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2-amino-1,3-thiazol-5-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2-amino-1,3-thiazol-5-yl)methylidene]propanedinitrile is N#CC(C#N)=Cc1cnc(N)s1.
What is the InChIKey of 2-[(2-amino-1,3-thiazol-5-yl)methylidene]propanedinitrile?
The InChIKey is LACWMOUYUMQVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N4S/c8-2-5(3-9)1-6-4-11-7(10)12-6/h1,4H,(H2,10,11).
What are the key properties of 2-[(2-amino-1,3-thiazol-5-yl)methylidene]propanedinitrile?
2-[(2-amino-1,3-thiazol-5-yl)methylidene]propanedinitrile has a molecular weight of 176.20 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-1,3-thiazol-5-yl)methylidene]propanedinitrile is sourced from PubChem (CID 102375483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).