4-cyano-4-phenylpiperidine-1-carbodithioic acid

C13H14N2S2 — CID 53389269

IUPAC4-cyano-4-phenylpiperidine-1-carbodithioic acid
SMILESN#CC1(c2ccccc2)CCN(C(=S)S)CC1
InChIInChI=1S/C13H14N2S2/c14-10-13(11-4-2-1-3-5-11)6-8-15(9-7-13)12(16)17/h1-5H,6-9H2,(H,16,17)
InChIKeyGPPHSVWKEUXGQQ-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.76
Rot. Bonds1

About 4-cyano-4-phenylpiperidine-1-carbodithioic acid

4-cyano-4-phenylpiperidine-1-carbodithioic acid (PubChem CID 53389269) has the molecular formula C13H14N2S2 and a molecular weight of 262.40 g/mol. Its IUPAC name is 4-cyano-4-phenylpiperidine-1-carbodithioic acid.

Molecular Properties

Compound Name4-cyano-4-phenylpiperidine-1-carbodithioic acid
PubChem CID53389269
Molecular FormulaC13H14N2S2
Molecular Weight262.40 g/mol
Exact Mass262.06
IUPAC Name4-cyano-4-phenylpiperidine-1-carbodithioic acid
SMILESN#CC1(c2ccccc2)CCN(C(=S)S)CC1
InChIInChI=1S/C13H14N2S2/c14-10-13(11-4-2-1-3-5-11)6-8-15(9-7-13)12(16)17/h1-5H,6-9H2,(H,16,17)
InChIKeyGPPHSVWKEUXGQQ-UHFFFAOYSA-N
XLogP2.76
TPSA27.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-cyano-4-phenylpiperidine-1-carbodithioic acid 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 4-cyano-4-phenylpiperidine-1-carbodithioic acid?
The IUPAC name of 4-cyano-4-phenylpiperidine-1-carbodithioic acid (CID 53389269) is 4-cyano-4-phenylpiperidine-1-carbodithioic acid.
What is the SMILES notation for 4-cyano-4-phenylpiperidine-1-carbodithioic acid?
The canonical SMILES for 4-cyano-4-phenylpiperidine-1-carbodithioic acid is N#CC1(c2ccccc2)CCN(C(=S)S)CC1.
What is the InChIKey of 4-cyano-4-phenylpiperidine-1-carbodithioic acid?
The InChIKey is GPPHSVWKEUXGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S2/c14-10-13(11-4-2-1-3-5-11)6-8-15(9-7-13)12(16)17/h1-5H,6-9H2,(H,16,17).
What are the key properties of 4-cyano-4-phenylpiperidine-1-carbodithioic acid?
4-cyano-4-phenylpiperidine-1-carbodithioic acid has a molecular weight of 262.40 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-phenylpiperidine-1-carbodithioic acid is sourced from PubChem (CID 53389269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).