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

C22H25N3OS2 — CID 102081863

IUPAC[3-cyano-3-(4-hydroxyphenyl)-3-phenylpropyl] 4-methylpiperazine-1-carbodithioate
SMILESCN1CCN(C(=S)SCCC(C#N)(c2ccccc2)c2ccc(O)cc2)CC1
InChIInChI=1S/C22H25N3OS2/c1-24-12-14-25(15-13-24)21(27)28-16-11-22(17-23,18-5-3-2-4-6-18)19-7-9-20(26)10-8-19/h2-10,26H,11-16H2,1H3
InChIKeyPESHTLKAVCWOKO-UHFFFAOYSA-N
MW411.60 g/mol
LogP3.86
Rot. Bonds5

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

[3-cyano-3-(4-hydroxyphenyl)-3-phenylpropyl] 4-methylpiperazine-1-carbodithioate (PubChem CID 102081863) has the molecular formula C22H25N3OS2 and a molecular weight of 411.60 g/mol. Its IUPAC name is [3-cyano-3-(4-hydroxyphenyl)-3-phenylpropyl] 4-methylpiperazine-1-carbodithioate.

Molecular Properties

Compound Name[3-cyano-3-(4-hydroxyphenyl)-3-phenylpropyl] 4-methylpiperazine-1-carbodithioate
PubChem CID102081863
Molecular FormulaC22H25N3OS2
Molecular Weight411.60 g/mol
Exact Mass411.14
IUPAC Name[3-cyano-3-(4-hydroxyphenyl)-3-phenylpropyl] 4-methylpiperazine-1-carbodithioate
SMILESCN1CCN(C(=S)SCCC(C#N)(c2ccccc2)c2ccc(O)cc2)CC1
InChIInChI=1S/C22H25N3OS2/c1-24-12-14-25(15-13-24)21(27)28-16-11-22(17-23,18-5-3-2-4-6-18)19-7-9-20(26)10-8-19/h2-10,26H,11-16H2,1H3
InChIKeyPESHTLKAVCWOKO-UHFFFAOYSA-N
XLogP3.86
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.60
LogP ≤ 53.86
H-Bond Donors ≤ 51
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-(4-hydroxyphenyl)-3-phenylpropyl] 4-methylpiperazine-1-carbodithioate?
The IUPAC name of [3-cyano-3-(4-hydroxyphenyl)-3-phenylpropyl] 4-methylpiperazine-1-carbodithioate (CID 102081863) is [3-cyano-3-(4-hydroxyphenyl)-3-phenylpropyl] 4-methylpiperazine-1-carbodithioate.
What is the SMILES notation for [3-cyano-3-(4-hydroxyphenyl)-3-phenylpropyl] 4-methylpiperazine-1-carbodithioate?
The canonical SMILES for [3-cyano-3-(4-hydroxyphenyl)-3-phenylpropyl] 4-methylpiperazine-1-carbodithioate is CN1CCN(C(=S)SCCC(C#N)(c2ccccc2)c2ccc(O)cc2)CC1.
What is the InChIKey of [3-cyano-3-(4-hydroxyphenyl)-3-phenylpropyl] 4-methylpiperazine-1-carbodithioate?
The InChIKey is PESHTLKAVCWOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS2/c1-24-12-14-25(15-13-24)21(27)28-16-11-22(17-23,18-5-3-2-4-6-18)19-7-9-20(26)10-8-19/h2-10,26H,11-16H2,1H3.
What are the key properties of [3-cyano-3-(4-hydroxyphenyl)-3-phenylpropyl] 4-methylpiperazine-1-carbodithioate?
[3-cyano-3-(4-hydroxyphenyl)-3-phenylpropyl] 4-methylpiperazine-1-carbodithioate has a molecular weight of 411.60 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-3-(4-hydroxyphenyl)-3-phenylpropyl] 4-methylpiperazine-1-carbodithioate is sourced from PubChem (CID 102081863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).