[5-(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-(4-phenylpiperazin-1-yl)methanethione

C20H21BrN4S — CID 11626103

IUPAC[5-(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-(4-phenylpiperazin-1-yl)methanethione
SMILESS=C(N1CCN(c2ccccc2)CC1)N1CCC(c2cccc(Br)c2)=N1
InChIInChI=1S/C20H21BrN4S/c21-17-6-4-5-16(15-17)19-9-10-25(22-19)20(26)24-13-11-23(12-14-24)18-7-2-1-3-8-18/h1-8,15H,9-14H2
InChIKeyNCGLHSSBUBOQJM-UHFFFAOYSA-N
MW429.39 g/mol
LogP3.97
Rot. Bonds2

About [5-(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-(4-phenylpiperazin-1-yl)methanethione

[5-(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-(4-phenylpiperazin-1-yl)methanethione (PubChem CID 11626103) has the molecular formula C20H21BrN4S and a molecular weight of 429.39 g/mol. Its IUPAC name is [5-(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-(4-phenylpiperazin-1-yl)methanethione.

Molecular Properties

Compound Name[5-(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-(4-phenylpiperazin-1-yl)methanethione
PubChem CID11626103
Molecular FormulaC20H21BrN4S
Molecular Weight429.39 g/mol
Exact Mass428.07
IUPAC Name[5-(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-(4-phenylpiperazin-1-yl)methanethione
SMILESS=C(N1CCN(c2ccccc2)CC1)N1CCC(c2cccc(Br)c2)=N1
InChIInChI=1S/C20H21BrN4S/c21-17-6-4-5-16(15-17)19-9-10-25(22-19)20(26)24-13-11-23(12-14-24)18-7-2-1-3-8-18/h1-8,15H,9-14H2
InChIKeyNCGLHSSBUBOQJM-UHFFFAOYSA-N
XLogP3.97
TPSA22.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [5-(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-(4-phenylpiperazin-1-yl)methanethione?
The IUPAC name of [5-(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-(4-phenylpiperazin-1-yl)methanethione (CID 11626103) is [5-(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-(4-phenylpiperazin-1-yl)methanethione.
What is the SMILES notation for [5-(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-(4-phenylpiperazin-1-yl)methanethione?
The canonical SMILES for [5-(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-(4-phenylpiperazin-1-yl)methanethione is S=C(N1CCN(c2ccccc2)CC1)N1CCC(c2cccc(Br)c2)=N1.
What is the InChIKey of [5-(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-(4-phenylpiperazin-1-yl)methanethione?
The InChIKey is NCGLHSSBUBOQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4S/c21-17-6-4-5-16(15-17)19-9-10-25(22-19)20(26)24-13-11-23(12-14-24)18-7-2-1-3-8-18/h1-8,15H,9-14H2.
What are the key properties of [5-(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-(4-phenylpiperazin-1-yl)methanethione?
[5-(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-(4-phenylpiperazin-1-yl)methanethione has a molecular weight of 429.39 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-(4-phenylpiperazin-1-yl)methanethione is sourced from PubChem (CID 11626103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).