1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-methylthiourea

C9H11N3OS — CID 135533447

IUPAC1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1ccccc1O
InChIInChI=1S/C9H11N3OS/c1-10-9(14)12-11-6-7-4-2-3-5-8(7)13/h2-6,13H,1H3,(H2,10,12,14)/b11-6+
InChIKeyUFQANJFFCZGQCI-IZZDOVSWSA-N
MW209.27 g/mol
LogP0.82
Rot. Bonds2

About 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-methylthiourea

1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-methylthiourea (PubChem CID 135533447) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-methylthiourea
PubChem CID135533447
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC Name1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1ccccc1O
InChIInChI=1S/C9H11N3OS/c1-10-9(14)12-11-6-7-4-2-3-5-8(7)13/h2-6,13H,1H3,(H2,10,12,14)/b11-6+
InChIKeyUFQANJFFCZGQCI-IZZDOVSWSA-N
XLogP0.82
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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
2-Hydroxybenzaldehyde semicarbazone
CID 135466838
N1-Phenethyl-2-(2-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135472960
N-bicyclo[2.2.1]hept-5-en-2-yl-2-[(2-hydroxyphenyl)methylene]-1-hydrazinecarbothioamide
CID 135488769
N1-(3-methoxypropyl)-2-(4-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135520591
[[(E)-[5-[(carbamothioylhydrazinylidene)methyl]-3-methyl-6-oxo-1-cyclohexa-2,4-dienylidene]methyl]amino]thiourea
CID 135549494
[[(E)-(5-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea
CID 135455078
1,3,4-Thiadiazole-2(3H)-thione, 5-[[(2-hydroxyphenyl)methylene]amino]-
CID 135688242
2-(4-Cyclohexylthiosemicarbazono)methyl-phenol
CID 135676207
N1-neopentyl-2-[1-(3,5-difluoro-2-hydroxyphenyl)ethylidene]hydrazine-1-carbothioamide
CID 135445538

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-methylthiourea (CID 135533447) is 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-methylthiourea is CNC(=S)N/N=C/c1ccccc1O.
What is the InChIKey of 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-methylthiourea?
The InChIKey is UFQANJFFCZGQCI-IZZDOVSWSA-N. The full InChI is InChI=1S/C9H11N3OS/c1-10-9(14)12-11-6-7-4-2-3-5-8(7)13/h2-6,13H,1H3,(H2,10,12,14)/b11-6+.
What are the key properties of 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-methylthiourea?
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-methylthiourea has a molecular weight of 209.27 g/mol, XLogP of 0.82, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-methylthiourea is sourced from PubChem (CID 135533447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).