[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]thiourea

C9H11N3O2S — CID 135804368

IUPAC[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)c1cc(O)ccc1O
InChIInChI=1S/C9H11N3O2S/c1-5(11-12-9(10)15)7-4-6(13)2-3-8(7)14/h2-4,13-14H,1H3,(H3,10,12,15)/b11-5+
InChIKeyAFHGPLOFMPEBQH-VZUCSPMQSA-N
MW225.27 g/mol
LogP0.65
Rot. Bonds2

About [(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]thiourea

[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]thiourea (PubChem CID 135804368) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is [(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]thiourea
PubChem CID135804368
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Name[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)c1cc(O)ccc1O
InChIInChI=1S/C9H11N3O2S/c1-5(11-12-9(10)15)7-4-6(13)2-3-8(7)14/h2-4,13-14H,1H3,(H3,10,12,15)/b11-5+
InChIKeyAFHGPLOFMPEBQH-VZUCSPMQSA-N
XLogP0.65
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Salicylaldehyde Thiosemicarbazone
CID 135423926
[[(E)-(5-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea
CID 135455078
1-(4-(4-Hydroxyphenyl)butan-2-ylidene)thiosemicarbazide
CID 6339441
[(E)-(3-hydroxyphenyl)methylideneamino]thiourea
CID 6875532
[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]thiourea
CID 136152905
4'-Hydroxyacetophenone, thiosemicarbazone
CID 135523673
2-Hydroxybenzaldehyde thiosemicarbazone
CID 727917
[(E)-1-(4-hydroxyphenyl)propan-2-ylideneamino]thiourea
CID 118729934
methyl N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]carbamodithioate
CID 135583288
2-(2,5-Dihydroxybenzylidene)hydrazine-1-carbothioamide
CID 135857442
2-(1-(2-Hydroxyphenyl)ethylidene)hydrazinecarboxamide
CID 135504716
1-(1-(3-Hydroxyphenyl)propylidene)thiosemicarbazide
CID 25234577

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]thiourea?
The IUPAC name of [(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]thiourea (CID 135804368) is [(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]thiourea.
What is the SMILES notation for [(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]thiourea?
The canonical SMILES for [(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]thiourea is C/C(=N\NC(N)=S)c1cc(O)ccc1O.
What is the InChIKey of [(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]thiourea?
The InChIKey is AFHGPLOFMPEBQH-VZUCSPMQSA-N. The full InChI is InChI=1S/C9H11N3O2S/c1-5(11-12-9(10)15)7-4-6(13)2-3-8(7)14/h2-4,13-14H,1H3,(H3,10,12,15)/b11-5+.
What are the key properties of [(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]thiourea?
[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]thiourea has a molecular weight of 225.27 g/mol, XLogP of 0.65, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]thiourea is sourced from PubChem (CID 135804368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).