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

C22H27N3S — CID 2192403

IUPACN-(3,5-dimethylphenyl)-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
SMILESCc1cc(C)cc(NC(=S)N2CCN(C/C=C\c3ccccc3)CC2)c1
InChIInChI=1S/C22H27N3S/c1-18-15-19(2)17-21(16-18)23-22(26)25-13-11-24(12-14-25)10-6-9-20-7-4-3-5-8-20/h3-9,15-17H,10-14H2,1-2H3,(H,23,26)/b9-6-
InChIKeyPNQYZNKAXTWCMG-TWGQIWQCSA-N
MW365.55 g/mol
LogP4.33
Rot. Bonds4

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

N-(3,5-dimethylphenyl)-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide (PubChem CID 2192403) has the molecular formula C22H27N3S and a molecular weight of 365.55 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
PubChem CID2192403
Molecular FormulaC22H27N3S
Molecular Weight365.55 g/mol
Exact Mass365.19
IUPAC NameN-(3,5-dimethylphenyl)-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
SMILESCc1cc(C)cc(NC(=S)N2CCN(C/C=C\c3ccccc3)CC2)c1
InChIInChI=1S/C22H27N3S/c1-18-15-19(2)17-21(16-18)23-22(26)25-13-11-24(12-14-25)10-6-9-20-7-4-3-5-8-20/h3-9,15-17H,10-14H2,1-2H3,(H,23,26)/b9-6-
InChIKeyPNQYZNKAXTWCMG-TWGQIWQCSA-N
XLogP4.33
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.55
LogP ≤ 54.33
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-dichlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 19655391
N-(2,5-dimethylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 1490961
N-(2-methylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 1318610
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
(3,5-dimethylphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4649458
N-(2-ethoxyphenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide
CID 23940100
N-benzhydryl-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 74227364
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3-(2,4,6-trimethylanilino)propan-1-one
CID 109029991
4-benzhydryl-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide
CID 1076538
N-(4-acetamidophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxamide
CID 108990296

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
The IUPAC name of N-(3,5-dimethylphenyl)-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide (CID 2192403) is N-(3,5-dimethylphenyl)-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide is Cc1cc(C)cc(NC(=S)N2CCN(C/C=C\c3ccccc3)CC2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
The InChIKey is PNQYZNKAXTWCMG-TWGQIWQCSA-N. The full InChI is InChI=1S/C22H27N3S/c1-18-15-19(2)17-21(16-18)23-22(26)25-13-11-24(12-14-25)10-6-9-20-7-4-3-5-8-20/h3-9,15-17H,10-14H2,1-2H3,(H,23,26)/b9-6-.
What are the key properties of N-(3,5-dimethylphenyl)-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
N-(3,5-dimethylphenyl)-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide has a molecular weight of 365.55 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide is sourced from PubChem (CID 2192403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).