(1Z)-2-amino-2-imino-N-(2-propylsulfanylanilino)ethanimidoyl cyanide

C12H15N5S — CID 172977189

IUPAC(1Z)-2-amino-2-imino-N-(2-propylsulfanylanilino)ethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccccc1SCCC
InChIInChI=1S/C12H15N5S/c1-2-7-18-11-6-4-3-5-9(11)16-17-10(8-13)12(14)15/h3-6,16H,2,7H2,1H3,(H3,14,15)/b17-10+
InChIKeyDJCLIMVEUDODQH-LICLKQGHSA-N
MW261.35 g/mol
LogP2.42
Rot. Bonds6

About (1Z)-2-amino-2-imino-N-(2-propylsulfanylanilino)ethanimidoyl cyanide

(1Z)-2-amino-2-imino-N-(2-propylsulfanylanilino)ethanimidoyl cyanide (PubChem CID 172977189) has the molecular formula C12H15N5S and a molecular weight of 261.35 g/mol. Its IUPAC name is (1Z)-2-amino-2-imino-N-(2-propylsulfanylanilino)ethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-2-imino-N-(2-propylsulfanylanilino)ethanimidoyl cyanide
PubChem CID172977189
Molecular FormulaC12H15N5S
Molecular Weight261.35 g/mol
Exact Mass261.10
IUPAC Name(1Z)-2-amino-2-imino-N-(2-propylsulfanylanilino)ethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccccc1SCCC
InChIInChI=1S/C12H15N5S/c1-2-7-18-11-6-4-3-5-9(11)16-17-10(8-13)12(14)15/h3-6,16H,2,7H2,1H3,(H3,14,15)/b17-10+
InChIKeyDJCLIMVEUDODQH-LICLKQGHSA-N
XLogP2.42
TPSA98.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-2-imino-N-(2-propylsulfanylanilino)ethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-2-imino-N-(2-propylsulfanylanilino)ethanimidoyl cyanide (CID 172977189) is (1Z)-2-amino-2-imino-N-(2-propylsulfanylanilino)ethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-2-imino-N-(2-propylsulfanylanilino)ethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-2-imino-N-(2-propylsulfanylanilino)ethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccccc1SCCC.
What is the InChIKey of (1Z)-2-amino-2-imino-N-(2-propylsulfanylanilino)ethanimidoyl cyanide?
The InChIKey is DJCLIMVEUDODQH-LICLKQGHSA-N. The full InChI is InChI=1S/C12H15N5S/c1-2-7-18-11-6-4-3-5-9(11)16-17-10(8-13)12(14)15/h3-6,16H,2,7H2,1H3,(H3,14,15)/b17-10+.
What are the key properties of (1Z)-2-amino-2-imino-N-(2-propylsulfanylanilino)ethanimidoyl cyanide?
(1Z)-2-amino-2-imino-N-(2-propylsulfanylanilino)ethanimidoyl cyanide has a molecular weight of 261.35 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-2-imino-N-(2-propylsulfanylanilino)ethanimidoyl cyanide is sourced from PubChem (CID 172977189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).