[3-cyano-3-(4-methylphenyl)-3-phenylpropyl] 4-methylpiperazine-1-carbodithioate

C23H27N3S2 — CID 53328100

IUPAC[3-cyano-3-(4-methylphenyl)-3-phenylpropyl] 4-methylpiperazine-1-carbodithioate
SMILESCc1ccc(C(C#N)(CCSC(=S)N2CCN(C)CC2)c2ccccc2)cc1
InChIInChI=1S/C23H27N3S2/c1-19-8-10-21(11-9-19)23(18-24,20-6-4-3-5-7-20)12-17-28-22(27)26-15-13-25(2)14-16-26/h3-11H,12-17H2,1-2H3
InChIKeyBIOLMJYCWMKIHL-UHFFFAOYSA-N
MW409.62 g/mol
LogP4.46
Rot. Bonds5

About [3-cyano-3-(4-methylphenyl)-3-phenylpropyl] 4-methylpiperazine-1-carbodithioate

[3-cyano-3-(4-methylphenyl)-3-phenylpropyl] 4-methylpiperazine-1-carbodithioate (PubChem CID 53328100) has the molecular formula C23H27N3S2 and a molecular weight of 409.62 g/mol. Its IUPAC name is [3-cyano-3-(4-methylphenyl)-3-phenylpropyl] 4-methylpiperazine-1-carbodithioate.

Molecular Properties

Compound Name[3-cyano-3-(4-methylphenyl)-3-phenylpropyl] 4-methylpiperazine-1-carbodithioate
PubChem CID53328100
Molecular FormulaC23H27N3S2
Molecular Weight409.62 g/mol
Exact Mass409.16
IUPAC Name[3-cyano-3-(4-methylphenyl)-3-phenylpropyl] 4-methylpiperazine-1-carbodithioate
SMILESCc1ccc(C(C#N)(CCSC(=S)N2CCN(C)CC2)c2ccccc2)cc1
InChIInChI=1S/C23H27N3S2/c1-19-8-10-21(11-9-19)23(18-24,20-6-4-3-5-7-20)12-17-28-22(27)26-15-13-25(2)14-16-26/h3-11H,12-17H2,1-2H3
InChIKeyBIOLMJYCWMKIHL-UHFFFAOYSA-N
XLogP4.46
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.62
LogP ≤ 54.46
H-Bond Donors ≤ 50
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-cyano-3-(4-methylphenyl)-3-phenylpropyl] 4-methylpiperazine-1-carbodithioate?
The IUPAC name of [3-cyano-3-(4-methylphenyl)-3-phenylpropyl] 4-methylpiperazine-1-carbodithioate (CID 53328100) is [3-cyano-3-(4-methylphenyl)-3-phenylpropyl] 4-methylpiperazine-1-carbodithioate.
What is the SMILES notation for [3-cyano-3-(4-methylphenyl)-3-phenylpropyl] 4-methylpiperazine-1-carbodithioate?
The canonical SMILES for [3-cyano-3-(4-methylphenyl)-3-phenylpropyl] 4-methylpiperazine-1-carbodithioate is Cc1ccc(C(C#N)(CCSC(=S)N2CCN(C)CC2)c2ccccc2)cc1.
What is the InChIKey of [3-cyano-3-(4-methylphenyl)-3-phenylpropyl] 4-methylpiperazine-1-carbodithioate?
The InChIKey is BIOLMJYCWMKIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3S2/c1-19-8-10-21(11-9-19)23(18-24,20-6-4-3-5-7-20)12-17-28-22(27)26-15-13-25(2)14-16-26/h3-11H,12-17H2,1-2H3.
What are the key properties of [3-cyano-3-(4-methylphenyl)-3-phenylpropyl] 4-methylpiperazine-1-carbodithioate?
[3-cyano-3-(4-methylphenyl)-3-phenylpropyl] 4-methylpiperazine-1-carbodithioate has a molecular weight of 409.62 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-3-(4-methylphenyl)-3-phenylpropyl] 4-methylpiperazine-1-carbodithioate is sourced from PubChem (CID 53328100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).