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

C20H22F2N3S+ — CID 2211175

IUPACN-(2,4-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide
SMILESFc1ccc(NC(=S)N2CC[NH+](C/C=C/c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C20H21F2N3S/c21-17-8-9-19(18(22)15-17)23-20(26)25-13-11-24(12-14-25)10-4-7-16-5-2-1-3-6-16/h1-9,15H,10-14H2,(H,23,26)/p+1/b7-4+
InChIKeyLGFYBWSZKHBLEG-QPJJXVBHSA-O
MW374.48 g/mol
LogP2.58
Rot. Bonds4

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

N-(2,4-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide (PubChem CID 2211175) has the molecular formula C20H22F2N3S+ and a molecular weight of 374.48 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide
PubChem CID2211175
Molecular FormulaC20H22F2N3S+
Molecular Weight374.48 g/mol
Exact Mass374.15
IUPAC NameN-(2,4-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide
SMILESFc1ccc(NC(=S)N2CC[NH+](C/C=C/c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C20H21F2N3S/c21-17-8-9-19(18(22)15-17)23-20(26)25-13-11-24(12-14-25)10-4-7-16-5-2-1-3-6-16/h1-9,15H,10-14H2,(H,23,26)/p+1/b7-4+
InChIKeyLGFYBWSZKHBLEG-QPJJXVBHSA-O
XLogP2.58
TPSA19.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-difluorophenyl)azepane-1-carbothioamide
CID 19654117
N-(2,4-difluorophenyl)morpholine-4-carbothioamide
CID 4604894
N-(2,4-difluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2655979
N-(2-fluorophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 6263004
N-(3,5-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 17272299
N-(2,5-dichlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 19655390
N-(2,4-difluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 2204665
N-(2,4-difluorophenyl)-4-(2-phenylethyl)piperazin-4-ium-1-carboxamide
CID 7189289
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8544764
1-[(3,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium
CID 7047463
N-(4-fluorophenyl)-4-(2-phenylethenyl)piperazine-1-carbothioamide
CID 23912111
4-(3-chlorophenyl)-N-(2,4-difluorophenyl)piperazine-1-carbothioamide
CID 19654594

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide?
The IUPAC name of N-(2,4-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide (CID 2211175) is N-(2,4-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide?
The canonical SMILES for N-(2,4-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide is Fc1ccc(NC(=S)N2CC[NH+](C/C=C/c3ccccc3)CC2)c(F)c1.
What is the InChIKey of N-(2,4-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide?
The InChIKey is LGFYBWSZKHBLEG-QPJJXVBHSA-O. The full InChI is InChI=1S/C20H21F2N3S/c21-17-8-9-19(18(22)15-17)23-20(26)25-13-11-24(12-14-25)10-4-7-16-5-2-1-3-6-16/h1-9,15H,10-14H2,(H,23,26)/p+1/b7-4+.
What are the key properties of N-(2,4-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide?
N-(2,4-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide has a molecular weight of 374.48 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 2211175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).