[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea

C8H8N4O3S — CID 3111530

IUPAC[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C8H8N4O3S/c9-8(16)11-10-4-5-3-6(12(14)15)1-2-7(5)13/h1-4,13H,(H3,9,11,16)
InChIKeyMJMFGGYKUSTJSO-UHFFFAOYSA-N
MW240.24 g/mol
LogP0.47
Rot. Bonds3

About [(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea

[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea (PubChem CID 3111530) has the molecular formula C8H8N4O3S and a molecular weight of 240.24 g/mol. Its IUPAC name is [(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
PubChem CID3111530
Molecular FormulaC8H8N4O3S
Molecular Weight240.24 g/mol
Exact Mass240.03
IUPAC Name[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C8H8N4O3S/c9-8(16)11-10-4-5-3-6(12(14)15)1-2-7(5)13/h1-4,13H,(H3,9,11,16)
InChIKeyMJMFGGYKUSTJSO-UHFFFAOYSA-N
XLogP0.47
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_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

2-Hydroxybenzaldehyde (4-nitrophenyl)hydrazone
CID 135509553
N'-{2-hydroxy-5-nitrobenzylidene}cyclopropanecarbohydrazide
CID 135460591
2-{(E)-[(5-amino-1H-tetrazol-1-yl)imino]methyl}-4-nitrophenol
CID 135504465
4-Nitro-2-[(3-nitro-phenyl)-hydrazonomethyl]-phenol
CID 135439762
2-[(E)-(dimethylhydrazinylidene)methyl]-4-nitrophenol
CID 135520025
(2E)-2-(2-hydroxy-5-nitrobenzylidene)hydrazinecarboximidamide
CID 135454394
4-Nitro-2-[(2-nitro-phenyl)-hydrazonomethyl]-phenol
CID 135403145
Benzaldehyde, 2-hydroxy-5-nitro-, oxime
CID 86261909
2-[[(3-Nitrophenyl)methylidenehydrazinylidene]methyl]phenol
CID 274053
1-[[(E)-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-phenylurea
CID 135421604
(2E)-2-(2-hydroxy-3-nitrobenzylidene)hydrazinecarboximidamide
CID 135433254
Phenyl-thioacetic acid [1-(2-hydroxy-5-nitro-phenyl)-meth-(E)-ylidene]-hydrazide
CID 136029184

Frequently Asked Questions

What is the IUPAC name of [(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of [(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea (CID 3111530) is [(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for [(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for [(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea is NC(=S)NN=Cc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of [(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea?
The InChIKey is MJMFGGYKUSTJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O3S/c9-8(16)11-10-4-5-3-6(12(14)15)1-2-7(5)13/h1-4,13H,(H3,9,11,16).
What are the key properties of [(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea?
[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea has a molecular weight of 240.24 g/mol, XLogP of 0.47, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 3111530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).