(4-tert-butylphenyl)-(4-phenylpiperazin-1-yl)methanethione

C21H26N2S — CID 755396

IUPAC(4-tert-butylphenyl)-(4-phenylpiperazin-1-yl)methanethione
SMILESCC(C)(C)c1ccc(C(=S)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C21H26N2S/c1-21(2,3)18-11-9-17(10-12-18)20(24)23-15-13-22(14-16-23)19-7-5-4-6-8-19/h4-12H,13-16H2,1-3H3
InChIKeyDPLSPECGBKTIFT-UHFFFAOYSA-N
MW338.52 g/mol
LogP4.48
Rot. Bonds2

About (4-tert-butylphenyl)-(4-phenylpiperazin-1-yl)methanethione

(4-tert-butylphenyl)-(4-phenylpiperazin-1-yl)methanethione (PubChem CID 755396) has the molecular formula C21H26N2S and a molecular weight of 338.52 g/mol. Its IUPAC name is (4-tert-butylphenyl)-(4-phenylpiperazin-1-yl)methanethione.

Molecular Properties

Compound Name(4-tert-butylphenyl)-(4-phenylpiperazin-1-yl)methanethione
PubChem CID755396
Molecular FormulaC21H26N2S
Molecular Weight338.52 g/mol
Exact Mass338.18
IUPAC Name(4-tert-butylphenyl)-(4-phenylpiperazin-1-yl)methanethione
SMILESCC(C)(C)c1ccc(C(=S)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C21H26N2S/c1-21(2,3)18-11-9-17(10-12-18)20(24)23-15-13-22(14-16-23)19-7-5-4-6-8-19/h4-12H,13-16H2,1-3H3
InChIKeyDPLSPECGBKTIFT-UHFFFAOYSA-N
XLogP4.48
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4-tert-butylphenyl)-(4-phenylpiperazin-1-yl)methanethione?
The IUPAC name of (4-tert-butylphenyl)-(4-phenylpiperazin-1-yl)methanethione (CID 755396) is (4-tert-butylphenyl)-(4-phenylpiperazin-1-yl)methanethione.
What is the SMILES notation for (4-tert-butylphenyl)-(4-phenylpiperazin-1-yl)methanethione?
The canonical SMILES for (4-tert-butylphenyl)-(4-phenylpiperazin-1-yl)methanethione is CC(C)(C)c1ccc(C(=S)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-(4-phenylpiperazin-1-yl)methanethione?
The InChIKey is DPLSPECGBKTIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2S/c1-21(2,3)18-11-9-17(10-12-18)20(24)23-15-13-22(14-16-23)19-7-5-4-6-8-19/h4-12H,13-16H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)-(4-phenylpiperazin-1-yl)methanethione?
(4-tert-butylphenyl)-(4-phenylpiperazin-1-yl)methanethione has a molecular weight of 338.52 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-(4-phenylpiperazin-1-yl)methanethione is sourced from PubChem (CID 755396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).