benzotriazol-1-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanethione

C20H21N5S — CID 102134800

IUPACbenzotriazol-1-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanethione
SMILESS=C(N1CCN(C/C=C/c2ccccc2)CC1)n1nnc2ccccc21
InChIInChI=1S/C20H21N5S/c26-20(25-19-11-5-4-10-18(19)21-22-25)24-15-13-23(14-16-24)12-6-9-17-7-2-1-3-8-17/h1-11H,12-16H2/b9-6+
InChIKeyPPXOUNBKLMFNFU-RMKNXTFCSA-N
MW363.49 g/mol
LogP2.90
Rot. Bonds3

About benzotriazol-1-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanethione

benzotriazol-1-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanethione (PubChem CID 102134800) has the molecular formula C20H21N5S and a molecular weight of 363.49 g/mol. Its IUPAC name is benzotriazol-1-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanethione.

Molecular Properties

Compound Namebenzotriazol-1-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanethione
PubChem CID102134800
Molecular FormulaC20H21N5S
Molecular Weight363.49 g/mol
Exact Mass363.15
IUPAC Namebenzotriazol-1-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanethione
SMILESS=C(N1CCN(C/C=C/c2ccccc2)CC1)n1nnc2ccccc21
InChIInChI=1S/C20H21N5S/c26-20(25-19-11-5-4-10-18(19)21-22-25)24-15-13-23(14-16-24)12-6-9-17-7-2-1-3-8-17/h1-11H,12-16H2/b9-6+
InChIKeyPPXOUNBKLMFNFU-RMKNXTFCSA-N
XLogP2.90
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze benzotriazol-1-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanethione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
(4-phenylpiperazin-1-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 108989523
N-benzhydryl-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 74227364
2-methylsulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 112790630
1-(4-acetylpiperazin-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione
CID 108984484
2-phenyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 2839064
cyclobutyl-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone
CID 171335990
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione
CID 110374219
2-(4-hydroxyphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 78804110
N-(2-methylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 1318610
N-(3,5-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 17272299
1-[(E)-3-phenylprop-2-enyl]azepane
CID 10867670

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanethione?
The IUPAC name of benzotriazol-1-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanethione (CID 102134800) is benzotriazol-1-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanethione.
What is the SMILES notation for benzotriazol-1-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanethione?
The canonical SMILES for benzotriazol-1-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanethione is S=C(N1CCN(C/C=C/c2ccccc2)CC1)n1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanethione?
The InChIKey is PPXOUNBKLMFNFU-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H21N5S/c26-20(25-19-11-5-4-10-18(19)21-22-25)24-15-13-23(14-16-24)12-6-9-17-7-2-1-3-8-17/h1-11H,12-16H2/b9-6+.
What are the key properties of benzotriazol-1-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanethione?
benzotriazol-1-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanethione has a molecular weight of 363.49 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanethione is sourced from PubChem (CID 102134800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).