(3-cyano-3,3-diphenylpropyl) piperazine-2-carbodithioate

C21H23N3S2 — CID 91538630

IUPAC(3-cyano-3,3-diphenylpropyl) piperazine-2-carbodithioate
SMILESN#CC(CCSC(=S)C1CNCCN1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23N3S2/c22-16-21(17-7-3-1-4-8-17,18-9-5-2-6-10-18)11-14-26-20(25)19-15-23-12-13-24-19/h1-10,19,23-24H,11-15H2
InChIKeyNSDMZIJOXKFGDS-UHFFFAOYSA-N
MW381.57 g/mol
LogP3.51
Rot. Bonds6

About (3-cyano-3,3-diphenylpropyl) piperazine-2-carbodithioate

(3-cyano-3,3-diphenylpropyl) piperazine-2-carbodithioate (PubChem CID 91538630) has the molecular formula C21H23N3S2 and a molecular weight of 381.57 g/mol. Its IUPAC name is (3-cyano-3,3-diphenylpropyl) piperazine-2-carbodithioate.

Molecular Properties

Compound Name(3-cyano-3,3-diphenylpropyl) piperazine-2-carbodithioate
PubChem CID91538630
Molecular FormulaC21H23N3S2
Molecular Weight381.57 g/mol
Exact Mass381.13
IUPAC Name(3-cyano-3,3-diphenylpropyl) piperazine-2-carbodithioate
SMILESN#CC(CCSC(=S)C1CNCCN1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23N3S2/c22-16-21(17-7-3-1-4-8-17,18-9-5-2-6-10-18)11-14-26-20(25)19-15-23-12-13-24-19/h1-10,19,23-24H,11-15H2
InChIKeyNSDMZIJOXKFGDS-UHFFFAOYSA-N
XLogP3.51
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.57
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-cyano-3,3-diphenylpropyl) piperazine-2-carbodithioate?
The IUPAC name of (3-cyano-3,3-diphenylpropyl) piperazine-2-carbodithioate (CID 91538630) is (3-cyano-3,3-diphenylpropyl) piperazine-2-carbodithioate.
What is the SMILES notation for (3-cyano-3,3-diphenylpropyl) piperazine-2-carbodithioate?
The canonical SMILES for (3-cyano-3,3-diphenylpropyl) piperazine-2-carbodithioate is N#CC(CCSC(=S)C1CNCCN1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3-cyano-3,3-diphenylpropyl) piperazine-2-carbodithioate?
The InChIKey is NSDMZIJOXKFGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3S2/c22-16-21(17-7-3-1-4-8-17,18-9-5-2-6-10-18)11-14-26-20(25)19-15-23-12-13-24-19/h1-10,19,23-24H,11-15H2.
What are the key properties of (3-cyano-3,3-diphenylpropyl) piperazine-2-carbodithioate?
(3-cyano-3,3-diphenylpropyl) piperazine-2-carbodithioate has a molecular weight of 381.57 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-3,3-diphenylpropyl) piperazine-2-carbodithioate is sourced from PubChem (CID 91538630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).