[(E)-(2,4-dihydroxy-3-methylphenyl)methylideneamino]thiourea

C9H11N3O2S — CID 135993358

IUPAC[(E)-(2,4-dihydroxy-3-methylphenyl)methylideneamino]thiourea
SMILESCc1c(O)ccc(/C=N/NC(N)=S)c1O
InChIInChI=1S/C9H11N3O2S/c1-5-7(13)3-2-6(8(5)14)4-11-12-9(10)15/h2-4,13-14H,1H3,(H3,10,12,15)/b11-4+
InChIKeySXXCTMWHPJKILL-NYYWCZLTSA-N
MW225.27 g/mol
LogP0.57
Rot. Bonds2

About [(E)-(2,4-dihydroxy-3-methylphenyl)methylideneamino]thiourea

[(E)-(2,4-dihydroxy-3-methylphenyl)methylideneamino]thiourea (PubChem CID 135993358) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is [(E)-(2,4-dihydroxy-3-methylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(2,4-dihydroxy-3-methylphenyl)methylideneamino]thiourea
PubChem CID135993358
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Name[(E)-(2,4-dihydroxy-3-methylphenyl)methylideneamino]thiourea
SMILESCc1c(O)ccc(/C=N/NC(N)=S)c1O
InChIInChI=1S/C9H11N3O2S/c1-5-7(13)3-2-6(8(5)14)4-11-12-9(10)15/h2-4,13-14H,1H3,(H3,10,12,15)/b11-4+
InChIKeySXXCTMWHPJKILL-NYYWCZLTSA-N
XLogP0.57
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 ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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
2,4-Dihydroxybenzaldehyde thiosemicarbazone
CID 135480747
4-Hydroxybenzaldehyde thiosemicarbazone
CID 135408731
[[(E)-[5-[(carbamothioylhydrazinylidene)methyl]-3-methyl-6-oxo-1-cyclohexa-2,4-dienylidene]methyl]amino]thiourea
CID 135549494
4-(((5-Mercapto-1,3,4-thiadiazol-2-yl)imino)methyl)benzene-1,3-diol (13)
CID 135613107
2-[(2,4-dihydroxyphenyl)methylene]-N-(3-methoxypropyl)-1-hydrazinecarbothioamide
CID 135520595
Bissalicylidene thiocarbohydrazide
CID 3446799
1,3-Bis[(4-oxocyclohexa-2,5-dien-1-ylidene)methylamino]thiourea
CID 135460538
[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]thiourea
CID 136152905
[(E)-{[2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene}amino]thiourea
CID 135783342
[(E)-{[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene}amino]thiourea
CID 135783343
2-Hydroxybenzaldehyde thiosemicarbazone
CID 727917

Frequently Asked Questions

What is the IUPAC name of [(E)-(2,4-dihydroxy-3-methylphenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(2,4-dihydroxy-3-methylphenyl)methylideneamino]thiourea (CID 135993358) is [(E)-(2,4-dihydroxy-3-methylphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(2,4-dihydroxy-3-methylphenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(2,4-dihydroxy-3-methylphenyl)methylideneamino]thiourea is Cc1c(O)ccc(/C=N/NC(N)=S)c1O.
What is the InChIKey of [(E)-(2,4-dihydroxy-3-methylphenyl)methylideneamino]thiourea?
The InChIKey is SXXCTMWHPJKILL-NYYWCZLTSA-N. The full InChI is InChI=1S/C9H11N3O2S/c1-5-7(13)3-2-6(8(5)14)4-11-12-9(10)15/h2-4,13-14H,1H3,(H3,10,12,15)/b11-4+.
What are the key properties of [(E)-(2,4-dihydroxy-3-methylphenyl)methylideneamino]thiourea?
[(E)-(2,4-dihydroxy-3-methylphenyl)methylideneamino]thiourea has a molecular weight of 225.27 g/mol, XLogP of 0.57, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2,4-dihydroxy-3-methylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135993358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).