2-[(2E)-2-(1-cyano-2-iminoethylidene)-3-sulfanylidenecyclopropylidene]propanedinitrile

C9H2N4S — CID 122592247

IUPAC2-[(2E)-2-(1-cyano-2-iminoethylidene)-3-sulfanylidenecyclopropylidene]propanedinitrile
SMILES[H]/N=C/C(C#N)=c1\c(=S)c1=C(C#N)C#N
InChIInChI=1S/C9H2N4S/c10-1-5(2-11)7-8(9(7)14)6(3-12)4-13/h1,10H/b7-5+,10-1+
InChIKeyDWAZSIJSFCNSEF-PSDWXNPISA-N
MW198.21 g/mol
LogP-0.19
Rot. Bonds1

About 2-[(2E)-2-(1-cyano-2-iminoethylidene)-3-sulfanylidenecyclopropylidene]propanedinitrile

2-[(2E)-2-(1-cyano-2-iminoethylidene)-3-sulfanylidenecyclopropylidene]propanedinitrile (PubChem CID 122592247) has the molecular formula C9H2N4S and a molecular weight of 198.21 g/mol. Its IUPAC name is 2-[(2E)-2-(1-cyano-2-iminoethylidene)-3-sulfanylidenecyclopropylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2E)-2-(1-cyano-2-iminoethylidene)-3-sulfanylidenecyclopropylidene]propanedinitrile
PubChem CID122592247
Molecular FormulaC9H2N4S
Molecular Weight198.21 g/mol
Exact Mass198.00
IUPAC Name2-[(2E)-2-(1-cyano-2-iminoethylidene)-3-sulfanylidenecyclopropylidene]propanedinitrile
SMILES[H]/N=C/C(C#N)=c1\c(=S)c1=C(C#N)C#N
InChIInChI=1S/C9H2N4S/c10-1-5(2-11)7-8(9(7)14)6(3-12)4-13/h1,10H/b7-5+,10-1+
InChIKeyDWAZSIJSFCNSEF-PSDWXNPISA-N
XLogP-0.19
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.21
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2E)-2-(1-cyano-2-iminoethylidene)-3-sulfanylidenecyclopropylidene]propanedinitrile 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 2-[(2E)-2-(1-cyano-2-iminoethylidene)-3-sulfanylidenecyclopropylidene]propanedinitrile?
The IUPAC name of 2-[(2E)-2-(1-cyano-2-iminoethylidene)-3-sulfanylidenecyclopropylidene]propanedinitrile (CID 122592247) is 2-[(2E)-2-(1-cyano-2-iminoethylidene)-3-sulfanylidenecyclopropylidene]propanedinitrile.
What is the SMILES notation for 2-[(2E)-2-(1-cyano-2-iminoethylidene)-3-sulfanylidenecyclopropylidene]propanedinitrile?
The canonical SMILES for 2-[(2E)-2-(1-cyano-2-iminoethylidene)-3-sulfanylidenecyclopropylidene]propanedinitrile is [H]/N=C/C(C#N)=c1\c(=S)c1=C(C#N)C#N.
What is the InChIKey of 2-[(2E)-2-(1-cyano-2-iminoethylidene)-3-sulfanylidenecyclopropylidene]propanedinitrile?
The InChIKey is DWAZSIJSFCNSEF-PSDWXNPISA-N. The full InChI is InChI=1S/C9H2N4S/c10-1-5(2-11)7-8(9(7)14)6(3-12)4-13/h1,10H/b7-5+,10-1+.
What are the key properties of 2-[(2E)-2-(1-cyano-2-iminoethylidene)-3-sulfanylidenecyclopropylidene]propanedinitrile?
2-[(2E)-2-(1-cyano-2-iminoethylidene)-3-sulfanylidenecyclopropylidene]propanedinitrile has a molecular weight of 198.21 g/mol, XLogP of -0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-(1-cyano-2-iminoethylidene)-3-sulfanylidenecyclopropylidene]propanedinitrile is sourced from PubChem (CID 122592247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).