methyl N-cyano-4-phenylpiperazine-1-carboximidothioate

C13H16N4S — CID 2764701

IUPACmethyl N-cyano-4-phenylpiperazine-1-carboximidothioate
SMILESCS/C(=N\C#N)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C13H16N4S/c1-18-13(15-11-14)17-9-7-16(8-10-17)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3/b15-13-
InChIKeyXPSXOJWALOITLV-SQFISAMPSA-N
MW260.37 g/mol
LogP2.01
Rot. Bonds1

About methyl N-cyano-4-phenylpiperazine-1-carboximidothioate

methyl N-cyano-4-phenylpiperazine-1-carboximidothioate (PubChem CID 2764701) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is methyl N-cyano-4-phenylpiperazine-1-carboximidothioate.

Molecular Properties

Compound Namemethyl N-cyano-4-phenylpiperazine-1-carboximidothioate
PubChem CID2764701
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Namemethyl N-cyano-4-phenylpiperazine-1-carboximidothioate
SMILESCS/C(=N\C#N)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C13H16N4S/c1-18-13(15-11-14)17-9-7-16(8-10-17)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3/b15-13-
InChIKeyXPSXOJWALOITLV-SQFISAMPSA-N
XLogP2.01
TPSA42.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N-cyano-4-phenylpiperazine-1-carboximidothioate 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 methyl N-cyano-4-phenylpiperazine-1-carboximidothioate?
The IUPAC name of methyl N-cyano-4-phenylpiperazine-1-carboximidothioate (CID 2764701) is methyl N-cyano-4-phenylpiperazine-1-carboximidothioate.
What is the SMILES notation for methyl N-cyano-4-phenylpiperazine-1-carboximidothioate?
The canonical SMILES for methyl N-cyano-4-phenylpiperazine-1-carboximidothioate is CS/C(=N\C#N)N1CCN(c2ccccc2)CC1.
What is the InChIKey of methyl N-cyano-4-phenylpiperazine-1-carboximidothioate?
The InChIKey is XPSXOJWALOITLV-SQFISAMPSA-N. The full InChI is InChI=1S/C13H16N4S/c1-18-13(15-11-14)17-9-7-16(8-10-17)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3/b15-13-.
What are the key properties of methyl N-cyano-4-phenylpiperazine-1-carboximidothioate?
methyl N-cyano-4-phenylpiperazine-1-carboximidothioate has a molecular weight of 260.37 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-4-phenylpiperazine-1-carboximidothioate is sourced from PubChem (CID 2764701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).