methyl N'-[(2,5-dihydroxyphenyl)methylideneamino]carbamimidothioate

C9H11N3O2S — CID 137207506

IUPACmethyl N'-[(2,5-dihydroxyphenyl)methylideneamino]carbamimidothioate
SMILESCS/C(N)=N\N=Cc1cc(O)ccc1O
InChIInChI=1S/C9H11N3O2S/c1-15-9(10)12-11-5-6-4-7(13)2-3-8(6)14/h2-5,13-14H,1H3,(H2,10,12)
InChIKeyMMEXHKVOXVAANC-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.11
Rot. Bonds2

About methyl N'-[(2,5-dihydroxyphenyl)methylideneamino]carbamimidothioate

methyl N'-[(2,5-dihydroxyphenyl)methylideneamino]carbamimidothioate (PubChem CID 137207506) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is methyl N'-[(2,5-dihydroxyphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(2,5-dihydroxyphenyl)methylideneamino]carbamimidothioate
PubChem CID137207506
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Namemethyl N'-[(2,5-dihydroxyphenyl)methylideneamino]carbamimidothioate
SMILESCS/C(N)=N\N=Cc1cc(O)ccc1O
InChIInChI=1S/C9H11N3O2S/c1-15-9(10)12-11-5-6-4-7(13)2-3-8(6)14/h2-5,13-14H,1H3,(H2,10,12)
InChIKeyMMEXHKVOXVAANC-UHFFFAOYSA-N
XLogP1.11
TPSA91.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl N'-[(2,5-dihydroxyphenyl)methylideneamino]carbamimidothioate 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

methyl N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate
CID 6850944
methyl N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;hydroiodide
CID 135412245
methyl N'-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]carbamimidothioate
CID 136787213
methyl N'-[(Z)-(3-methylphenyl)methylideneamino]carbamimidothioate
CID 110510414
2-[(E)-hydroxyiminomethyl]benzene-1,4-diol
CID 135483979
methyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate iodide
CID 135777394
benzyl N'-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]carbamimidothioate
CID 168611833
2-[(E)-(dimethylhydrazinylidene)methyl]benzene-1,4-diol
CID 135532292
2-[(5-fluoro-2-hydroxyphenyl)methylideneamino]guanidine
CID 168592804
methyl N'-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidothioate
CID 110510355
2-[(E)-[bis(methylsulfanyl)methylidenehydrazinylidene]methyl]phenol
CID 135545744
methyl N'-[(Z)-(3-chlorophenyl)methylideneamino]carbamimidothioate
CID 6480327

Frequently Asked Questions

What is the IUPAC name of methyl N'-[(2,5-dihydroxyphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of methyl N'-[(2,5-dihydroxyphenyl)methylideneamino]carbamimidothioate (CID 137207506) is methyl N'-[(2,5-dihydroxyphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for methyl N'-[(2,5-dihydroxyphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for methyl N'-[(2,5-dihydroxyphenyl)methylideneamino]carbamimidothioate is CS/C(N)=N\N=Cc1cc(O)ccc1O.
What is the InChIKey of methyl N'-[(2,5-dihydroxyphenyl)methylideneamino]carbamimidothioate?
The InChIKey is MMEXHKVOXVAANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S/c1-15-9(10)12-11-5-6-4-7(13)2-3-8(6)14/h2-5,13-14H,1H3,(H2,10,12).
What are the key properties of methyl N'-[(2,5-dihydroxyphenyl)methylideneamino]carbamimidothioate?
methyl N'-[(2,5-dihydroxyphenyl)methylideneamino]carbamimidothioate has a molecular weight of 225.27 g/mol, XLogP of 1.11, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(2,5-dihydroxyphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 137207506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).