N-(3,5-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide

C20H21F2N3S — CID 17272299

IUPACN-(3,5-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
SMILESFc1cc(F)cc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)c1
InChIInChI=1S/C20H21F2N3S/c21-17-13-18(22)15-19(14-17)23-20(26)25-11-9-24(10-12-25)8-4-7-16-5-2-1-3-6-16/h1-7,13-15H,8-12H2,(H,23,26)/b7-4+
InChIKeyZKXWZSRDDUMFNA-QPJJXVBHSA-N
MW373.47 g/mol
LogP3.99
Rot. Bonds4

About N-(3,5-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide

N-(3,5-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide (PubChem CID 17272299) has the molecular formula C20H21F2N3S and a molecular weight of 373.47 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3,5-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
PubChem CID17272299
Molecular FormulaC20H21F2N3S
Molecular Weight373.47 g/mol
Exact Mass373.14
IUPAC NameN-(3,5-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
SMILESFc1cc(F)cc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)c1
InChIInChI=1S/C20H21F2N3S/c21-17-13-18(22)15-19(14-17)23-20(26)25-11-9-24(10-12-25)8-4-7-16-5-2-1-3-6-16/h1-7,13-15H,8-12H2,(H,23,26)/b7-4+
InChIKeyZKXWZSRDDUMFNA-QPJJXVBHSA-N
XLogP3.99
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dichlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 19655391
N-(3,5-dimethylphenyl)-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 2192403
N-(3-cyanophenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide
CID 3848658
N-(2,5-dichlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 19655390
N-(2-methylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 1318610
N-(2,5-dimethylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 1490961
N-benzhydryl-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 74227364
N-(2-ethoxyphenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide
CID 23940100
N-(4-fluorophenyl)-4-(2-phenylethenyl)piperazine-1-carbothioamide
CID 23912111
N-(2-fluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxamide
CID 6466016
N-(4-fluorophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 6470321
N-(3,5-difluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 2986425

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
The IUPAC name of N-(3,5-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide (CID 17272299) is N-(3,5-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(3,5-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(3,5-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide is Fc1cc(F)cc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)c1.
What is the InChIKey of N-(3,5-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
The InChIKey is ZKXWZSRDDUMFNA-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H21F2N3S/c21-17-13-18(22)15-19(14-17)23-20(26)25-11-9-24(10-12-25)8-4-7-16-5-2-1-3-6-16/h1-7,13-15H,8-12H2,(H,23,26)/b7-4+.
What are the key properties of N-(3,5-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
N-(3,5-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide has a molecular weight of 373.47 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide is sourced from PubChem (CID 17272299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).