(3Z)-2-amino-4-thiophen-2-ylbuta-1,3-diene-1,1,3-tricarbonitrile

C11H6N4S — CID 1085468

IUPAC(3Z)-2-amino-4-thiophen-2-ylbuta-1,3-diene-1,1,3-tricarbonitrile
SMILESN#CC(C#N)=C(N)/C(C#N)=C/c1cccs1
InChIInChI=1S/C11H6N4S/c12-5-8(4-10-2-1-3-16-10)11(15)9(6-13)7-14/h1-4H,15H2/b8-4+
InChIKeyGOWNFNQHTXTTLT-XBXARRHUSA-N
MW226.26 g/mol
LogP1.92
Rot. Bonds2

About (3Z)-2-amino-4-thiophen-2-ylbuta-1,3-diene-1,1,3-tricarbonitrile

(3Z)-2-amino-4-thiophen-2-ylbuta-1,3-diene-1,1,3-tricarbonitrile (PubChem CID 1085468) has the molecular formula C11H6N4S and a molecular weight of 226.26 g/mol. Its IUPAC name is (3Z)-2-amino-4-thiophen-2-ylbuta-1,3-diene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name(3Z)-2-amino-4-thiophen-2-ylbuta-1,3-diene-1,1,3-tricarbonitrile
PubChem CID1085468
Molecular FormulaC11H6N4S
Molecular Weight226.26 g/mol
Exact Mass226.03
IUPAC Name(3Z)-2-amino-4-thiophen-2-ylbuta-1,3-diene-1,1,3-tricarbonitrile
SMILESN#CC(C#N)=C(N)/C(C#N)=C/c1cccs1
InChIInChI=1S/C11H6N4S/c12-5-8(4-10-2-1-3-16-10)11(15)9(6-13)7-14/h1-4H,15H2/b8-4+
InChIKeyGOWNFNQHTXTTLT-XBXARRHUSA-N
XLogP1.92
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3Z)-2-amino-4-thiophen-2-ylbuta-1,3-diene-1,1,3-tricarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z)-2-amino-4-thiophen-2-ylbuta-1,3-diene-1,1,3-tricarbonitrile?
The IUPAC name of (3Z)-2-amino-4-thiophen-2-ylbuta-1,3-diene-1,1,3-tricarbonitrile (CID 1085468) is (3Z)-2-amino-4-thiophen-2-ylbuta-1,3-diene-1,1,3-tricarbonitrile.
What is the SMILES notation for (3Z)-2-amino-4-thiophen-2-ylbuta-1,3-diene-1,1,3-tricarbonitrile?
The canonical SMILES for (3Z)-2-amino-4-thiophen-2-ylbuta-1,3-diene-1,1,3-tricarbonitrile is N#CC(C#N)=C(N)/C(C#N)=C/c1cccs1.
What is the InChIKey of (3Z)-2-amino-4-thiophen-2-ylbuta-1,3-diene-1,1,3-tricarbonitrile?
The InChIKey is GOWNFNQHTXTTLT-XBXARRHUSA-N. The full InChI is InChI=1S/C11H6N4S/c12-5-8(4-10-2-1-3-16-10)11(15)9(6-13)7-14/h1-4H,15H2/b8-4+.
What are the key properties of (3Z)-2-amino-4-thiophen-2-ylbuta-1,3-diene-1,1,3-tricarbonitrile?
(3Z)-2-amino-4-thiophen-2-ylbuta-1,3-diene-1,1,3-tricarbonitrile has a molecular weight of 226.26 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-amino-4-thiophen-2-ylbuta-1,3-diene-1,1,3-tricarbonitrile is sourced from PubChem (CID 1085468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).