N-(2-methylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide

C21H25N3S — CID 1318610

IUPACN-(2-methylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
SMILESCc1ccccc1NC(=S)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H25N3S/c1-18-8-5-6-12-20(18)22-21(25)24-16-14-23(15-17-24)13-7-11-19-9-3-2-4-10-19/h2-12H,13-17H2,1H3,(H,22,25)/b11-7+
InChIKeyJXADUNHGNUPGCU-YRNVUSSQSA-N
MW351.52 g/mol
LogP4.02
Rot. Bonds4

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

N-(2-methylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide (PubChem CID 1318610) has the molecular formula C21H25N3S and a molecular weight of 351.52 g/mol. Its IUPAC name is N-(2-methylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
PubChem CID1318610
Molecular FormulaC21H25N3S
Molecular Weight351.52 g/mol
Exact Mass351.18
IUPAC NameN-(2-methylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
SMILESCc1ccccc1NC(=S)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H25N3S/c1-18-8-5-6-12-20(18)22-21(25)24-16-14-23(15-17-24)13-7-11-19-9-3-2-4-10-19/h2-12H,13-17H2,1H3,(H,22,25)/b11-7+
InChIKeyJXADUNHGNUPGCU-YRNVUSSQSA-N
XLogP4.02
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 54.02
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-(2,5-dimethylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 1490961
N-(2-ethoxyphenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide
CID 23940100
N-(3,5-dimethylphenyl)-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 2192403
1-N,4-N-bis(2-methylphenyl)piperazine-1,4-dicarbothioamide
CID 8624605
2-(2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 109004538
N-(2,5-dichlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 19655390
N-(3,5-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 17272299
N-benzhydryl-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 74227364
N-(3,5-dichlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 19655391
(2-methylphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 755573
N-(3-cyanophenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide
CID 3848658
methyl 5-methyl-4-phenyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 19655415

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
The IUPAC name of N-(2-methylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide (CID 1318610) is N-(2-methylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(2-methylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(2-methylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide is Cc1ccccc1NC(=S)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of N-(2-methylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
The InChIKey is JXADUNHGNUPGCU-YRNVUSSQSA-N. The full InChI is InChI=1S/C21H25N3S/c1-18-8-5-6-12-20(18)22-21(25)24-16-14-23(15-17-24)13-7-11-19-9-3-2-4-10-19/h2-12H,13-17H2,1H3,(H,22,25)/b11-7+.
What are the key properties of N-(2-methylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
N-(2-methylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide has a molecular weight of 351.52 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide is sourced from PubChem (CID 1318610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).