[(E)-(3,5-dihydroxyphenyl)methylideneamino]thiourea

C8H9N3O2S — CID 44521500

IUPAC[(E)-(3,5-dihydroxyphenyl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1cc(O)cc(O)c1
InChIInChI=1S/C8H9N3O2S/c9-8(14)11-10-4-5-1-6(12)3-7(13)2-5/h1-4,12-13H,(H3,9,11,14)/b10-4+
InChIKeyRWPXXCPAAIWOGU-ONNFQVAWSA-N
MW211.25 g/mol
LogP0.26
Rot. Bonds2

About [(E)-(3,5-dihydroxyphenyl)methylideneamino]thiourea

[(E)-(3,5-dihydroxyphenyl)methylideneamino]thiourea (PubChem CID 44521500) has the molecular formula C8H9N3O2S and a molecular weight of 211.25 g/mol. Its IUPAC name is [(E)-(3,5-dihydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(3,5-dihydroxyphenyl)methylideneamino]thiourea
PubChem CID44521500
Molecular FormulaC8H9N3O2S
Molecular Weight211.25 g/mol
Exact Mass211.04
IUPAC Name[(E)-(3,5-dihydroxyphenyl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1cc(O)cc(O)c1
InChIInChI=1S/C8H9N3O2S/c9-8(14)11-10-4-5-1-6(12)3-7(13)2-5/h1-4,12-13H,(H3,9,11,14)/b10-4+
InChIKeyRWPXXCPAAIWOGU-ONNFQVAWSA-N
XLogP0.26
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}

Analyze [(E)-(3,5-dihydroxyphenyl)methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Salicylaldehyde Thiosemicarbazone
CID 135423926
2,4-Dihydroxybenzaldehyde thiosemicarbazone
CID 135480747
4-Hydroxybenzaldehyde thiosemicarbazone
CID 135408731
[[(E)-(5-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea
CID 135455078
Bissalicylidene thiocarbohydrazide
CID 3446799
[(E)-(3-hydroxyphenyl)methylideneamino]thiourea
CID 6875532
1,3-Bis[(4-oxocyclohexa-2,5-dien-1-ylidene)methylamino]thiourea
CID 135460538
[[(E)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]thiourea
CID 135488445
[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]thiourea
CID 136152905
2-Hydroxybenzaldehyde thiosemicarbazone
CID 727917
Benzaldehyde, p-hydroxy-, thiosemicarbazone
CID 135499640
Hydrazinecarbothioamide, 2-[(4-hydroxyphenyl)methylene]-
CID 723238

Frequently Asked Questions

What is the IUPAC name of [(E)-(3,5-dihydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(3,5-dihydroxyphenyl)methylideneamino]thiourea (CID 44521500) is [(E)-(3,5-dihydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(3,5-dihydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(3,5-dihydroxyphenyl)methylideneamino]thiourea is NC(=S)N/N=C/c1cc(O)cc(O)c1.
What is the InChIKey of [(E)-(3,5-dihydroxyphenyl)methylideneamino]thiourea?
The InChIKey is RWPXXCPAAIWOGU-ONNFQVAWSA-N. The full InChI is InChI=1S/C8H9N3O2S/c9-8(14)11-10-4-5-1-6(12)3-7(13)2-5/h1-4,12-13H,(H3,9,11,14)/b10-4+.
What are the key properties of [(E)-(3,5-dihydroxyphenyl)methylideneamino]thiourea?
[(E)-(3,5-dihydroxyphenyl)methylideneamino]thiourea has a molecular weight of 211.25 g/mol, XLogP of 0.26, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3,5-dihydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 44521500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).