N-hydroxy-4-[(2-hydroxy-1H-indol-3-yl)iminocarbamothioylamino]benzeneamine oxide

C15H13N5O3S — CID 135801219

IUPACN-hydroxy-4-[(2-hydroxy-1H-indol-3-yl)iminocarbamothioylamino]benzeneamine oxide
SMILES[O-][NH+](O)c1ccc(NC(=S)/N=N/c2c(O)[nH]c3ccccc23)cc1
InChIInChI=1S/C15H13N5O3S/c21-14-13(11-3-1-2-4-12(11)17-14)18-19-15(24)16-9-5-7-10(8-6-9)20(22)23/h1-8,17,20-22H,(H,16,24)/b19-18+
InChIKeyPUHFVDBQGQTJFD-VHEBQXMUSA-N
MW343.37 g/mol
LogP2.76
Rot. Bonds3

About N-hydroxy-4-[(2-hydroxy-1H-indol-3-yl)iminocarbamothioylamino]benzeneamine oxide

N-hydroxy-4-[(2-hydroxy-1H-indol-3-yl)iminocarbamothioylamino]benzeneamine oxide (PubChem CID 135801219) has the molecular formula C15H13N5O3S and a molecular weight of 343.37 g/mol. Its IUPAC name is N-hydroxy-4-[(2-hydroxy-1H-indol-3-yl)iminocarbamothioylamino]benzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-4-[(2-hydroxy-1H-indol-3-yl)iminocarbamothioylamino]benzeneamine oxide
PubChem CID135801219
Molecular FormulaC15H13N5O3S
Molecular Weight343.37 g/mol
Exact Mass343.07
IUPAC NameN-hydroxy-4-[(2-hydroxy-1H-indol-3-yl)iminocarbamothioylamino]benzeneamine oxide
SMILES[O-][NH+](O)c1ccc(NC(=S)/N=N/c2c(O)[nH]c3ccccc23)cc1
InChIInChI=1S/C15H13N5O3S/c21-14-13(11-3-1-2-4-12(11)17-14)18-19-15(24)16-9-5-7-10(8-6-9)20(22)23/h1-8,17,20-22H,(H,16,24)/b19-18+
InChIKeyPUHFVDBQGQTJFD-VHEBQXMUSA-N
XLogP2.76
TPSA120.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 52.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-butylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 5226108
1-(3-ethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 135571902
1-(2,3-dimethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 4311007
1-(2,4-dimethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 4269744
(2-hydroxy-1H-indol-3-yl)iminothiourea
CID 690109
4-[[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid
CID 3538856
1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 135816103
1-(2-hydroxy-1H-indol-3-yl)-3-phenyliminothiourea
CID 716487
4-[(4-chlorobenzoyl)amino]-N-[(2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 4182686
1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 135432263
1-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(4-propan-2-ylphenyl)thiourea
CID 135620460
1,3-bis[(2-hydroxy-1H-indol-3-yl)imino]thiourea;oxolane
CID 139083842

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[(2-hydroxy-1H-indol-3-yl)iminocarbamothioylamino]benzeneamine oxide?
The IUPAC name of N-hydroxy-4-[(2-hydroxy-1H-indol-3-yl)iminocarbamothioylamino]benzeneamine oxide (CID 135801219) is N-hydroxy-4-[(2-hydroxy-1H-indol-3-yl)iminocarbamothioylamino]benzeneamine oxide.
What is the SMILES notation for N-hydroxy-4-[(2-hydroxy-1H-indol-3-yl)iminocarbamothioylamino]benzeneamine oxide?
The canonical SMILES for N-hydroxy-4-[(2-hydroxy-1H-indol-3-yl)iminocarbamothioylamino]benzeneamine oxide is [O-][NH+](O)c1ccc(NC(=S)/N=N/c2c(O)[nH]c3ccccc23)cc1.
What is the InChIKey of N-hydroxy-4-[(2-hydroxy-1H-indol-3-yl)iminocarbamothioylamino]benzeneamine oxide?
The InChIKey is PUHFVDBQGQTJFD-VHEBQXMUSA-N. The full InChI is InChI=1S/C15H13N5O3S/c21-14-13(11-3-1-2-4-12(11)17-14)18-19-15(24)16-9-5-7-10(8-6-9)20(22)23/h1-8,17,20-22H,(H,16,24)/b19-18+.
What are the key properties of N-hydroxy-4-[(2-hydroxy-1H-indol-3-yl)iminocarbamothioylamino]benzeneamine oxide?
N-hydroxy-4-[(2-hydroxy-1H-indol-3-yl)iminocarbamothioylamino]benzeneamine oxide has a molecular weight of 343.37 g/mol, XLogP of 2.76, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[(2-hydroxy-1H-indol-3-yl)iminocarbamothioylamino]benzeneamine oxide is sourced from PubChem (CID 135801219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).