[3-(4-tert-butylphenyl)-3-cyano-3-phenylpropyl] piperazine-1-carbodithioate

C25H31N3S2 — CID 53330607

IUPAC[3-(4-tert-butylphenyl)-3-cyano-3-phenylpropyl] piperazine-1-carbodithioate
SMILESCC(C)(C)c1ccc(C(C#N)(CCSC(=S)N2CCNCC2)c2ccccc2)cc1
InChIInChI=1S/C25H31N3S2/c1-24(2,3)20-9-11-22(12-10-20)25(19-26,21-7-5-4-6-8-21)13-18-30-23(29)28-16-14-27-15-17-28/h4-12,27H,13-18H2,1-3H3
InChIKeyJLGCOFFTHKEPKQ-UHFFFAOYSA-N
MW437.68 g/mol
LogP5.11
Rot. Bonds5

About [3-(4-tert-butylphenyl)-3-cyano-3-phenylpropyl] piperazine-1-carbodithioate

[3-(4-tert-butylphenyl)-3-cyano-3-phenylpropyl] piperazine-1-carbodithioate (PubChem CID 53330607) has the molecular formula C25H31N3S2 and a molecular weight of 437.68 g/mol. Its IUPAC name is [3-(4-tert-butylphenyl)-3-cyano-3-phenylpropyl] piperazine-1-carbodithioate.

Molecular Properties

Compound Name[3-(4-tert-butylphenyl)-3-cyano-3-phenylpropyl] piperazine-1-carbodithioate
PubChem CID53330607
Molecular FormulaC25H31N3S2
Molecular Weight437.68 g/mol
Exact Mass437.20
IUPAC Name[3-(4-tert-butylphenyl)-3-cyano-3-phenylpropyl] piperazine-1-carbodithioate
SMILESCC(C)(C)c1ccc(C(C#N)(CCSC(=S)N2CCNCC2)c2ccccc2)cc1
InChIInChI=1S/C25H31N3S2/c1-24(2,3)20-9-11-22(12-10-20)25(19-26,21-7-5-4-6-8-21)13-18-30-23(29)28-16-14-27-15-17-28/h4-12,27H,13-18H2,1-3H3
InChIKeyJLGCOFFTHKEPKQ-UHFFFAOYSA-N
XLogP5.11
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.68
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-tert-butylphenyl)-3-cyano-3-phenylpropyl] piperazine-1-carbodithioate?
The IUPAC name of [3-(4-tert-butylphenyl)-3-cyano-3-phenylpropyl] piperazine-1-carbodithioate (CID 53330607) is [3-(4-tert-butylphenyl)-3-cyano-3-phenylpropyl] piperazine-1-carbodithioate.
What is the SMILES notation for [3-(4-tert-butylphenyl)-3-cyano-3-phenylpropyl] piperazine-1-carbodithioate?
The canonical SMILES for [3-(4-tert-butylphenyl)-3-cyano-3-phenylpropyl] piperazine-1-carbodithioate is CC(C)(C)c1ccc(C(C#N)(CCSC(=S)N2CCNCC2)c2ccccc2)cc1.
What is the InChIKey of [3-(4-tert-butylphenyl)-3-cyano-3-phenylpropyl] piperazine-1-carbodithioate?
The InChIKey is JLGCOFFTHKEPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3S2/c1-24(2,3)20-9-11-22(12-10-20)25(19-26,21-7-5-4-6-8-21)13-18-30-23(29)28-16-14-27-15-17-28/h4-12,27H,13-18H2,1-3H3.
What are the key properties of [3-(4-tert-butylphenyl)-3-cyano-3-phenylpropyl] piperazine-1-carbodithioate?
[3-(4-tert-butylphenyl)-3-cyano-3-phenylpropyl] piperazine-1-carbodithioate has a molecular weight of 437.68 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-tert-butylphenyl)-3-cyano-3-phenylpropyl] piperazine-1-carbodithioate is sourced from PubChem (CID 53330607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).