4-ethyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]piperazine-1-carbothioamide

C14H20N4OS — CID 136504217

IUPAC4-ethyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]piperazine-1-carbothioamide
SMILESCCN1CCN(C(=S)N/N=C/c2ccccc2O)CC1
InChIInChI=1S/C14H20N4OS/c1-2-17-7-9-18(10-8-17)14(20)16-15-11-12-5-3-4-6-13(12)19/h3-6,11,19H,2,7-10H2,1H3,(H,16,20)/b15-11+
InChIKeyWZEAKKPYNYISEQ-RVDMUPIBSA-N
MW292.41 g/mol
LogP1.24
Rot. Bonds3

About 4-ethyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]piperazine-1-carbothioamide

4-ethyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]piperazine-1-carbothioamide (PubChem CID 136504217) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 4-ethyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-ethyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]piperazine-1-carbothioamide
PubChem CID136504217
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name4-ethyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]piperazine-1-carbothioamide
SMILESCCN1CCN(C(=S)N/N=C/c2ccccc2O)CC1
InChIInChI=1S/C14H20N4OS/c1-2-17-7-9-18(10-8-17)14(20)16-15-11-12-5-3-4-6-13(12)19/h3-6,11,19H,2,7-10H2,1H3,(H,16,20)/b15-11+
InChIKeyWZEAKKPYNYISEQ-RVDMUPIBSA-N
XLogP1.24
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Salicylaldehyde Thiosemicarbazone
CID 135423926
2-(4-Cyclohexylthiosemicarbazono)methyl-phenol
CID 135676207
(E)-N'-(4-hydroxybenzylidene)morpholine-4-carbothiohydrazide
CID 135519959
2-[(2-hydroxyphenyl)methylene]-N-(3-methoxypropyl)hydrazine-1-carbothioamide
CID 135452581
Bissalicylidene thiocarbohydrazide
CID 3446799
N'-(2-Hydroxybenzylidene)-2-(4-methyl-1-piperazinyl)acetohydrazide
CID 135533972
N-hydroxy-4-(2-(2-hydroxybenzylidene)hydrazinecarbonothioyl)piperazine-1-carboxamide
CID 135860584
2-Hydroxybenzaldehyde thiosemicarbazone
CID 727917
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-methylthiourea
CID 135533447
3-[(2,3-Dihydroxyphenyl)methylideneamino]-1,1-dimethylthiourea
CID 135925130
3-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-1,1-dimethyl-thiourea
CID 135438137
Salicylaldehyde thiocarbohydrazone
CID 135646935

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]piperazine-1-carbothioamide?
The IUPAC name of 4-ethyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]piperazine-1-carbothioamide (CID 136504217) is 4-ethyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]piperazine-1-carbothioamide.
What is the SMILES notation for 4-ethyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]piperazine-1-carbothioamide?
The canonical SMILES for 4-ethyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]piperazine-1-carbothioamide is CCN1CCN(C(=S)N/N=C/c2ccccc2O)CC1.
What is the InChIKey of 4-ethyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]piperazine-1-carbothioamide?
The InChIKey is WZEAKKPYNYISEQ-RVDMUPIBSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-2-17-7-9-18(10-8-17)14(20)16-15-11-12-5-3-4-6-13(12)19/h3-6,11,19H,2,7-10H2,1H3,(H,16,20)/b15-11+.
What are the key properties of 4-ethyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]piperazine-1-carbothioamide?
4-ethyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]piperazine-1-carbothioamide has a molecular weight of 292.41 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]piperazine-1-carbothioamide is sourced from PubChem (CID 136504217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).