N-(3-cyanophenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide

C21H22N4S — CID 3848658

IUPACN-(3-cyanophenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide
SMILESN#Cc1cccc(NC(=S)N2CCN(CC=Cc3ccccc3)CC2)c1
InChIInChI=1S/C21H22N4S/c22-17-19-8-4-10-20(16-19)23-21(26)25-14-12-24(13-15-25)11-5-9-18-6-2-1-3-7-18/h1-10,16H,11-15H2,(H,23,26)
InChIKeyLDAYHCAIOMNSOG-UHFFFAOYSA-N
MW362.50 g/mol
LogP3.59
Rot. Bonds4

About N-(3-cyanophenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide

N-(3-cyanophenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide (PubChem CID 3848658) has the molecular formula C21H22N4S and a molecular weight of 362.50 g/mol. Its IUPAC name is N-(3-cyanophenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide
PubChem CID3848658
Molecular FormulaC21H22N4S
Molecular Weight362.50 g/mol
Exact Mass362.16
IUPAC NameN-(3-cyanophenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide
SMILESN#Cc1cccc(NC(=S)N2CCN(CC=Cc3ccccc3)CC2)c1
InChIInChI=1S/C21H22N4S/c22-17-19-8-4-10-20(16-19)23-21(26)25-14-12-24(13-15-25)11-5-9-18-6-2-1-3-7-18/h1-10,16H,11-15H2,(H,23,26)
InChIKeyLDAYHCAIOMNSOG-UHFFFAOYSA-N
XLogP3.59
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3,5-dimethylphenyl)-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 2192403
3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzonitrile
CID 23965850
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-(2,5-dichlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 19655390
4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]benzonitrile
CID 18104688
N-benzhydryl-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 74227364
N-(3-cyanophenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carbothioamide
CID 3309121
N-[(4-cyanophenyl)methyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111218703
N-(2-ethoxyphenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide
CID 23940100

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide?
The IUPAC name of N-(3-cyanophenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide (CID 3848658) is N-(3-cyanophenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(3-cyanophenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(3-cyanophenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide is N#Cc1cccc(NC(=S)N2CCN(CC=Cc3ccccc3)CC2)c1.
What is the InChIKey of N-(3-cyanophenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide?
The InChIKey is LDAYHCAIOMNSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4S/c22-17-19-8-4-10-20(16-19)23-21(26)25-14-12-24(13-15-25)11-5-9-18-6-2-1-3-7-18/h1-10,16H,11-15H2,(H,23,26).
What are the key properties of N-(3-cyanophenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide?
N-(3-cyanophenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide has a molecular weight of 362.50 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3848658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).