N-hydroxy-4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamothioyl]piperazine-1-carboxamide

C13H17N5O3S — CID 135860584

IUPACN-hydroxy-4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamothioyl]piperazine-1-carboxamide
SMILESO=C(NO)N1CCN(C(=S)N/N=C/c2ccccc2O)CC1
InChIInChI=1S/C13H17N5O3S/c19-11-4-2-1-3-10(11)9-14-15-13(22)18-7-5-17(6-8-18)12(20)16-21/h1-4,9,19,21H,5-8H2,(H,15,22)(H,16,20)/b14-9+
InChIKeyZBKIYTGKRUNTRB-NTEUORMPSA-N
MW323.38 g/mol
LogP0.32
Rot. Bonds2

About N-hydroxy-4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamothioyl]piperazine-1-carboxamide

N-hydroxy-4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamothioyl]piperazine-1-carboxamide (PubChem CID 135860584) has the molecular formula C13H17N5O3S and a molecular weight of 323.38 g/mol. Its IUPAC name is N-hydroxy-4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamothioyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamothioyl]piperazine-1-carboxamide
PubChem CID135860584
Molecular FormulaC13H17N5O3S
Molecular Weight323.38 g/mol
Exact Mass323.11
IUPAC NameN-hydroxy-4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamothioyl]piperazine-1-carboxamide
SMILESO=C(NO)N1CCN(C(=S)N/N=C/c2ccccc2O)CC1
InChIInChI=1S/C13H17N5O3S/c19-11-4-2-1-3-10(11)9-14-15-13(22)18-7-5-17(6-8-18)12(20)16-21/h1-4,9,19,21H,5-8H2,(H,15,22)(H,16,20)/b14-9+
InChIKeyZBKIYTGKRUNTRB-NTEUORMPSA-N
XLogP0.32
TPSA100.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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'}

Analyze N-hydroxy-4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamothioyl]piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]piperazine-1-carbothioamide
CID 136504217
1-hydroxy-3-[(E)-(2-hydroxyphenyl)methyleneamino]thiourea
CID 135771940
N-[(E)-(4-hydroxyphenyl)methyleneamino]piperazine-1-carbothioamide
CID 136245029
tert-butyl 4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamothioyl]piperazine-1-carboxylate
CID 145989526
N-{[(2-Hydroxyphenyl)methylidene]amino}morpholine-4-carbothioamide
CID 145990861
N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-methylpiperazine-1-carbothioamide
CID 172460660
Salicylidene-4,4-dimethyl-3-thiosemicarbazide
CID 136455458
N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]piperidine-1-carbothioamide
CID 135509179
3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,1-bis(prop-2-enyl)thiourea
CID 136245137
N'-(1-(2-Hydroxyphenyl)ethylidene)-1-piperidinecarbothiohydrazide
CID 135410285
Salicylaldehyde 4,4'-(hexane-1,6-diyl)thiosemicarbazone
CID 135505711
N-[(E)-(2-hydroxyphenyl)methylideneamino]piperidine-1-carbothioamide
CID 136594313

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamothioyl]piperazine-1-carboxamide?
The IUPAC name of N-hydroxy-4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamothioyl]piperazine-1-carboxamide (CID 135860584) is N-hydroxy-4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamothioyl]piperazine-1-carboxamide.
What is the SMILES notation for N-hydroxy-4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamothioyl]piperazine-1-carboxamide?
The canonical SMILES for N-hydroxy-4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamothioyl]piperazine-1-carboxamide is O=C(NO)N1CCN(C(=S)N/N=C/c2ccccc2O)CC1.
What is the InChIKey of N-hydroxy-4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamothioyl]piperazine-1-carboxamide?
The InChIKey is ZBKIYTGKRUNTRB-NTEUORMPSA-N. The full InChI is InChI=1S/C13H17N5O3S/c19-11-4-2-1-3-10(11)9-14-15-13(22)18-7-5-17(6-8-18)12(20)16-21/h1-4,9,19,21H,5-8H2,(H,15,22)(H,16,20)/b14-9+.
What are the key properties of N-hydroxy-4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamothioyl]piperazine-1-carboxamide?
N-hydroxy-4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamothioyl]piperazine-1-carboxamide has a molecular weight of 323.38 g/mol, XLogP of 0.32, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamothioyl]piperazine-1-carboxamide is sourced from PubChem (CID 135860584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).