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

C20H21Cl2N3S — CID 19655391

IUPACN-(3,5-dichlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
SMILESS=C(Nc1cc(Cl)cc(Cl)c1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C20H21Cl2N3S/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+
InChIKeyIZQYBHOQKSNXGI-QPJJXVBHSA-N
MW406.38 g/mol
LogP5.02
Rot. Bonds4

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

N-(3,5-dichlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide (PubChem CID 19655391) has the molecular formula C20H21Cl2N3S and a molecular weight of 406.38 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
PubChem CID19655391
Molecular FormulaC20H21Cl2N3S
Molecular Weight406.38 g/mol
Exact Mass405.08
IUPAC NameN-(3,5-dichlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
SMILESS=C(Nc1cc(Cl)cc(Cl)c1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C20H21Cl2N3S/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+
InChIKeyIZQYBHOQKSNXGI-QPJJXVBHSA-N
XLogP5.02
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.38
LogP ≤ 55.02
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-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 17272299
N-(3,5-dimethylphenyl)-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 2192403
N-(2,5-dichlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 19655390
N-(3-cyanophenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide
CID 3848658
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
methyl 5-methyl-4-phenyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 19655415
N-(3,5-dichlorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 17374222
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
(E)-3-(3-chlorophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]prop-2-en-1-one
CID 6058638

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
The IUPAC name of N-(3,5-dichlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide (CID 19655391) is N-(3,5-dichlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(3,5-dichlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(3,5-dichlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide is S=C(Nc1cc(Cl)cc(Cl)c1)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of N-(3,5-dichlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
The InChIKey is IZQYBHOQKSNXGI-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H21Cl2N3S/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-dichlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
N-(3,5-dichlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide has a molecular weight of 406.38 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19655391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).