1-tert-butyl-3-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]thiourea

C13H19N3OS — CID 135445530

IUPAC1-tert-butyl-3-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]thiourea
SMILESCc1ccc(O)c(/C=N/NC(=S)NC(C)(C)C)c1
InChIInChI=1S/C13H19N3OS/c1-9-5-6-11(17)10(7-9)8-14-16-12(18)15-13(2,3)4/h5-8,17H,1-4H3,(H2,15,16,18)/b14-8+
InChIKeyUUFYQQMISMSKHU-RIYZIHGNSA-N
MW265.38 g/mol
LogP2.30
Rot. Bonds2

About 1-tert-butyl-3-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]thiourea

1-tert-butyl-3-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]thiourea (PubChem CID 135445530) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-tert-butyl-3-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]thiourea
PubChem CID135445530
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name1-tert-butyl-3-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]thiourea
SMILESCc1ccc(O)c(/C=N/NC(=S)NC(C)(C)C)c1
InChIInChI=1S/C13H19N3OS/c1-9-5-6-11(17)10(7-9)8-14-16-12(18)15-13(2,3)4/h5-8,17H,1-4H3,(H2,15,16,18)/b14-8+
InChIKeyUUFYQQMISMSKHU-RIYZIHGNSA-N
XLogP2.30
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.30
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
4-Hydroxybenzaldehyde thiosemicarbazone
CID 135408731
N1-Phenethyl-2-(2-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135472960
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
2-Hydroxy-1-naphthaldehyde N-ethylthiosemicarbazone
CID 135493221
2-(4-Cyclohexylthiosemicarbazono)methyl-phenol
CID 135676207
2-[(2,4-dihydroxyphenyl)methylene]-N-(3-methoxypropyl)-1-hydrazinecarbothioamide
CID 135520595
2-[(2-hydroxyphenyl)methylene]-N-(3-methoxypropyl)hydrazine-1-carbothioamide
CID 135452581
Benzaldehyde, p-hydroxy-, thiosemicarbazone
CID 135499640
4-(4-Cyclohexylthiosemicarbazono)methyl-phenol
CID 135562887
1-(2-methoxyethyl)-3-[[(1E)-1-(6-oxocyclohexa-2,4-dien-1-ylidene)ethyl]amino]thiourea
CID 135521507

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]thiourea?
The IUPAC name of 1-tert-butyl-3-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]thiourea (CID 135445530) is 1-tert-butyl-3-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]thiourea is Cc1ccc(O)c(/C=N/NC(=S)NC(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]thiourea?
The InChIKey is UUFYQQMISMSKHU-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-9-5-6-11(17)10(7-9)8-14-16-12(18)15-13(2,3)4/h5-8,17H,1-4H3,(H2,15,16,18)/b14-8+.
What are the key properties of 1-tert-butyl-3-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]thiourea?
1-tert-butyl-3-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]thiourea has a molecular weight of 265.38 g/mol, XLogP of 2.30, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135445530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).