N-hydroxy-4-[2-(phenylcarbamothioyl)hydrazinyl]benzeneamine oxide

C13H14N4O2S — CID 163181747

IUPACN-hydroxy-4-[2-(phenylcarbamothioyl)hydrazinyl]benzeneamine oxide
SMILES[O-][NH+](O)c1ccc(NNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C13H14N4O2S/c18-17(19)12-8-6-11(7-9-12)15-16-13(20)14-10-4-2-1-3-5-10/h1-9,15,17-18H,(H2,14,16,20)
InChIKeyZJPLPGZFUGOCRS-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.40
Rot. Bonds4

About N-hydroxy-4-[2-(phenylcarbamothioyl)hydrazinyl]benzeneamine oxide

N-hydroxy-4-[2-(phenylcarbamothioyl)hydrazinyl]benzeneamine oxide (PubChem CID 163181747) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is N-hydroxy-4-[2-(phenylcarbamothioyl)hydrazinyl]benzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-4-[2-(phenylcarbamothioyl)hydrazinyl]benzeneamine oxide
PubChem CID163181747
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC NameN-hydroxy-4-[2-(phenylcarbamothioyl)hydrazinyl]benzeneamine oxide
SMILES[O-][NH+](O)c1ccc(NNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C13H14N4O2S/c18-17(19)12-8-6-11(7-9-12)15-16-13(20)14-10-4-2-1-3-5-10/h1-9,15,17-18H,(H2,14,16,20)
InChIKeyZJPLPGZFUGOCRS-UHFFFAOYSA-N
XLogP1.40
TPSA83.82 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_D(8)', '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

1-(4-methylanilino)-3-phenylthiourea
CID 3293751
1-(4-methylsulfonylanilino)-3-phenylthiourea
CID 71897108
1-(4-methoxyanilino)-3-phenylthiourea
CID 14147208
1-anilino-3-(3-methylphenyl)thiourea
CID 8619974
1-(3-chloroanilino)-3-phenylthiourea
CID 57269014
1-(4-aminophenyl)-3-phenylthiourea
CID 4566503
1-(methylamino)-3-phenylthiourea
CID 13456646
1-anilino-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 2731554
N-hydroxy-4-(phenylsulfanylamino)benzeneamine oxide
CID 21142610
N-[4-(phenylcarbamothioylamino)phenyl]benzamide
CID 17235348
1-phenyl-3-thiophen-2-ylthiourea
CID 22411779
1-phenyl-3-[(phenylcarbamothioylamino)carbamothioylamino]urea
CID 102154024

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[2-(phenylcarbamothioyl)hydrazinyl]benzeneamine oxide?
The IUPAC name of N-hydroxy-4-[2-(phenylcarbamothioyl)hydrazinyl]benzeneamine oxide (CID 163181747) is N-hydroxy-4-[2-(phenylcarbamothioyl)hydrazinyl]benzeneamine oxide.
What is the SMILES notation for N-hydroxy-4-[2-(phenylcarbamothioyl)hydrazinyl]benzeneamine oxide?
The canonical SMILES for N-hydroxy-4-[2-(phenylcarbamothioyl)hydrazinyl]benzeneamine oxide is [O-][NH+](O)c1ccc(NNC(=S)Nc2ccccc2)cc1.
What is the InChIKey of N-hydroxy-4-[2-(phenylcarbamothioyl)hydrazinyl]benzeneamine oxide?
The InChIKey is ZJPLPGZFUGOCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c18-17(19)12-8-6-11(7-9-12)15-16-13(20)14-10-4-2-1-3-5-10/h1-9,15,17-18H,(H2,14,16,20).
What are the key properties of N-hydroxy-4-[2-(phenylcarbamothioyl)hydrazinyl]benzeneamine oxide?
N-hydroxy-4-[2-(phenylcarbamothioyl)hydrazinyl]benzeneamine oxide has a molecular weight of 290.35 g/mol, XLogP of 1.40, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[2-(phenylcarbamothioyl)hydrazinyl]benzeneamine oxide is sourced from PubChem (CID 163181747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).