4-(dihydroxyamino)-2-[(Z)-(piperidine-1-carbothioylhydrazinylidene)methyl]phenolate

C13H17N4O3S- — CID 135801262

IUPAC4-(dihydroxyamino)-2-[(Z)-(piperidine-1-carbothioylhydrazinylidene)methyl]phenolate
SMILES[O-]c1ccc(N(O)O)cc1/C=N\NC(=S)N1CCCCC1
InChIInChI=1S/C13H18N4O3S/c18-12-5-4-11(17(19)20)8-10(12)9-14-15-13(21)16-6-2-1-3-7-16/h4-5,8-9,18-20H,1-3,6-7H2,(H,15,21)/p-1/b14-9-
InChIKeyVBLDFWCGSUZUMJ-ZROIWOOFSA-M
MW309.37 g/mol
LogP1.04
Rot. Bonds3

About 4-(dihydroxyamino)-2-[(Z)-(piperidine-1-carbothioylhydrazinylidene)methyl]phenolate

4-(dihydroxyamino)-2-[(Z)-(piperidine-1-carbothioylhydrazinylidene)methyl]phenolate (PubChem CID 135801262) has the molecular formula C13H17N4O3S- and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-(dihydroxyamino)-2-[(Z)-(piperidine-1-carbothioylhydrazinylidene)methyl]phenolate.

Molecular Properties

Compound Name4-(dihydroxyamino)-2-[(Z)-(piperidine-1-carbothioylhydrazinylidene)methyl]phenolate
PubChem CID135801262
Molecular FormulaC13H17N4O3S-
Molecular Weight309.37 g/mol
Exact Mass309.10
IUPAC Name4-(dihydroxyamino)-2-[(Z)-(piperidine-1-carbothioylhydrazinylidene)methyl]phenolate
SMILES[O-]c1ccc(N(O)O)cc1/C=N\NC(=S)N1CCCCC1
InChIInChI=1S/C13H18N4O3S/c18-12-5-4-11(17(19)20)8-10(12)9-14-15-13(21)16-6-2-1-3-7-16/h4-5,8-9,18-20H,1-3,6-7H2,(H,15,21)/p-1/b14-9-
InChIKeyVBLDFWCGSUZUMJ-ZROIWOOFSA-M
XLogP1.04
TPSA94.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

bis(2-[(E)-(azepane-1-carbothioylhydrazinylidene)methyl]phenolate);palladium(2+)
CID 11679105
copper N-[(6-methyl-2-pyridinyl)methylideneamino]piperidine-1-carbothioamide
CID 50910602
N-[(E)-[(2E)-2-phenyl-2-(piperidine-1-carbothioylhydrazinylidene)ethylidene]amino]piperidine-1-carbothioamide
CID 6399993
N-[(2-chlorophenyl)methylideneamino]morpholine-4-carbothioamide
CID 829169
[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]thiourea
CID 98005259
N-[(Z)-[(2E)-2-(piperidine-1-carbothioylhydrazinylidene)propylidene]amino]piperidine-1-carbothioamide
CID 6477573
N-[(Z)-[amino-(4-methyl-2-pyridinyl)methylidene]amino]pyrrolidine-1-carbothioamide
CID 73212740
[(4-bromo-2-piperidin-1-ylphenyl)methylideneamino]thiourea
CID 168536273
[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]thiourea
CID 3604814
N-[(E)-benzylideneamino]morpholine-4-carbothioamide
CID 6873170
2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-4-nitrophenolate
CID 6993529
N-ethenylpyrrolidine-1-carbothioamide
CID 143146556

Frequently Asked Questions

What is the IUPAC name of 4-(dihydroxyamino)-2-[(Z)-(piperidine-1-carbothioylhydrazinylidene)methyl]phenolate?
The IUPAC name of 4-(dihydroxyamino)-2-[(Z)-(piperidine-1-carbothioylhydrazinylidene)methyl]phenolate (CID 135801262) is 4-(dihydroxyamino)-2-[(Z)-(piperidine-1-carbothioylhydrazinylidene)methyl]phenolate.
What is the SMILES notation for 4-(dihydroxyamino)-2-[(Z)-(piperidine-1-carbothioylhydrazinylidene)methyl]phenolate?
The canonical SMILES for 4-(dihydroxyamino)-2-[(Z)-(piperidine-1-carbothioylhydrazinylidene)methyl]phenolate is [O-]c1ccc(N(O)O)cc1/C=N\NC(=S)N1CCCCC1.
What is the InChIKey of 4-(dihydroxyamino)-2-[(Z)-(piperidine-1-carbothioylhydrazinylidene)methyl]phenolate?
The InChIKey is VBLDFWCGSUZUMJ-ZROIWOOFSA-M. The full InChI is InChI=1S/C13H18N4O3S/c18-12-5-4-11(17(19)20)8-10(12)9-14-15-13(21)16-6-2-1-3-7-16/h4-5,8-9,18-20H,1-3,6-7H2,(H,15,21)/p-1/b14-9-.
What are the key properties of 4-(dihydroxyamino)-2-[(Z)-(piperidine-1-carbothioylhydrazinylidene)methyl]phenolate?
4-(dihydroxyamino)-2-[(Z)-(piperidine-1-carbothioylhydrazinylidene)methyl]phenolate has a molecular weight of 309.37 g/mol, XLogP of 1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dihydroxyamino)-2-[(Z)-(piperidine-1-carbothioylhydrazinylidene)methyl]phenolate is sourced from PubChem (CID 135801262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).