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

C22H27N3OS — CID 23940100

IUPACN-(2-ethoxyphenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide
SMILESCCOc1ccccc1NC(=S)N1CCN(CC=Cc2ccccc2)CC1
InChIInChI=1S/C22H27N3OS/c1-2-26-21-13-7-6-12-20(21)23-22(27)25-17-15-24(16-18-25)14-8-11-19-9-4-3-5-10-19/h3-13H,2,14-18H2,1H3,(H,23,27)
InChIKeyDEBJVVZTQXTQHW-UHFFFAOYSA-N
MW381.55 g/mol
LogP4.11
Rot. Bonds6

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

N-(2-ethoxyphenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide (PubChem CID 23940100) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide
PubChem CID23940100
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC NameN-(2-ethoxyphenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide
SMILESCCOc1ccccc1NC(=S)N1CCN(CC=Cc2ccccc2)CC1
InChIInChI=1S/C22H27N3OS/c1-2-26-21-13-7-6-12-20(21)23-22(27)25-17-15-24(16-18-25)14-8-11-19-9-4-3-5-10-19/h3-13H,2,14-18H2,1H3,(H,23,27)
InChIKeyDEBJVVZTQXTQHW-UHFFFAOYSA-N
XLogP4.11
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 54.11
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-(2-methylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 1318610
2-(2-ethoxyanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 109004575
N-(2,5-dimethylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 1490961
2-[4-[(2-ethoxyphenyl)carbamothioyl]piperazin-1-yl]-N-methyl-N-phenylacetamide
CID 3738607
N-benzhydryl-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 74227364
N-(2-ethoxyphenyl)morpholine-4-carbothioamide
CID 3863223
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-(3,5-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 17272299
N-(2-ethoxyphenyl)-2,5-dihydropyrrole-1-carbothioamide
CID 23828847
4-[(3,4-dichlorophenyl)methyl]-N-(2-ethoxyphenyl)piperazine-1-carbothioamide
CID 2957065
N-(3,5-dichlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 19655391

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide?
The IUPAC name of N-(2-ethoxyphenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide (CID 23940100) is N-(2-ethoxyphenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(2-ethoxyphenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide is CCOc1ccccc1NC(=S)N1CCN(CC=Cc2ccccc2)CC1.
What is the InChIKey of N-(2-ethoxyphenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide?
The InChIKey is DEBJVVZTQXTQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-2-26-21-13-7-6-12-20(21)23-22(27)25-17-15-24(16-18-25)14-8-11-19-9-4-3-5-10-19/h3-13H,2,14-18H2,1H3,(H,23,27).
What are the key properties of N-(2-ethoxyphenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide?
N-(2-ethoxyphenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide has a molecular weight of 381.55 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide is sourced from PubChem (CID 23940100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).