(1Z)-2-amino-2-imino-N-[4-(2-pyridin-2-ylethylsulfanyl)anilino]ethanimidoyl cyanide

C16H16N6S — CID 172976671

IUPAC(1Z)-2-amino-2-imino-N-[4-(2-pyridin-2-ylethylsulfanyl)anilino]ethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(SCCc2ccccn2)cc1
InChIInChI=1S/C16H16N6S/c17-11-15(16(18)19)22-21-13-4-6-14(7-5-13)23-10-8-12-3-1-2-9-20-12/h1-7,9,21H,8,10H2,(H3,18,19)/b22-15+
InChIKeyCRMSDFKHBUFTHT-PXLXIMEGSA-N
MW324.41 g/mol
LogP2.64
Rot. Bonds7

About (1Z)-2-amino-2-imino-N-[4-(2-pyridin-2-ylethylsulfanyl)anilino]ethanimidoyl cyanide

(1Z)-2-amino-2-imino-N-[4-(2-pyridin-2-ylethylsulfanyl)anilino]ethanimidoyl cyanide (PubChem CID 172976671) has the molecular formula C16H16N6S and a molecular weight of 324.41 g/mol. Its IUPAC name is (1Z)-2-amino-2-imino-N-[4-(2-pyridin-2-ylethylsulfanyl)anilino]ethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-2-imino-N-[4-(2-pyridin-2-ylethylsulfanyl)anilino]ethanimidoyl cyanide
PubChem CID172976671
Molecular FormulaC16H16N6S
Molecular Weight324.41 g/mol
Exact Mass324.12
IUPAC Name(1Z)-2-amino-2-imino-N-[4-(2-pyridin-2-ylethylsulfanyl)anilino]ethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(SCCc2ccccn2)cc1
InChIInChI=1S/C16H16N6S/c17-11-15(16(18)19)22-21-13-4-6-14(7-5-13)23-10-8-12-3-1-2-9-20-12/h1-7,9,21H,8,10H2,(H3,18,19)/b22-15+
InChIKeyCRMSDFKHBUFTHT-PXLXIMEGSA-N
XLogP2.64
TPSA110.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1Z)-2-amino-2-imino-N-[4-(2-pyridin-2-ylethylsulfanyl)anilino]ethanimidoyl cyanide 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 (1Z)-2-amino-2-imino-N-[4-(2-pyridin-2-ylethylsulfanyl)anilino]ethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-2-imino-N-[4-(2-pyridin-2-ylethylsulfanyl)anilino]ethanimidoyl cyanide (CID 172976671) is (1Z)-2-amino-2-imino-N-[4-(2-pyridin-2-ylethylsulfanyl)anilino]ethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-2-imino-N-[4-(2-pyridin-2-ylethylsulfanyl)anilino]ethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-2-imino-N-[4-(2-pyridin-2-ylethylsulfanyl)anilino]ethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc(SCCc2ccccn2)cc1.
What is the InChIKey of (1Z)-2-amino-2-imino-N-[4-(2-pyridin-2-ylethylsulfanyl)anilino]ethanimidoyl cyanide?
The InChIKey is CRMSDFKHBUFTHT-PXLXIMEGSA-N. The full InChI is InChI=1S/C16H16N6S/c17-11-15(16(18)19)22-21-13-4-6-14(7-5-13)23-10-8-12-3-1-2-9-20-12/h1-7,9,21H,8,10H2,(H3,18,19)/b22-15+.
What are the key properties of (1Z)-2-amino-2-imino-N-[4-(2-pyridin-2-ylethylsulfanyl)anilino]ethanimidoyl cyanide?
(1Z)-2-amino-2-imino-N-[4-(2-pyridin-2-ylethylsulfanyl)anilino]ethanimidoyl cyanide has a molecular weight of 324.41 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-2-imino-N-[4-(2-pyridin-2-ylethylsulfanyl)anilino]ethanimidoyl cyanide is sourced from PubChem (CID 172976671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).