[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea

C10H13N3O3S — CID 135548620

IUPAC[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(/C=N/NC(N)=S)cc(OC)c1O
InChIInChI=1S/C10H13N3O3S/c1-15-7-3-6(5-12-13-10(11)17)4-8(16-2)9(7)14/h3-5,14H,1-2H3,(H3,11,13,17)/b12-5+
InChIKeyVQIQQYLIOAABJK-LFYBBSHMSA-N
MW255.30 g/mol
LogP0.58
Rot. Bonds4

About [(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea

[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea (PubChem CID 135548620) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is [(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea
PubChem CID135548620
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Name[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(/C=N/NC(N)=S)cc(OC)c1O
InChIInChI=1S/C10H13N3O3S/c1-15-7-3-6(5-12-13-10(11)17)4-8(16-2)9(7)14/h3-5,14H,1-2H3,(H3,11,13,17)/b12-5+
InChIKeyVQIQQYLIOAABJK-LFYBBSHMSA-N
XLogP0.58
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

4-(((3-Cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)ME)-2,6-dimethoxyphenol
CID 135548689
4-Hydroxy-3,5-dimethoxybenzaldehyde azine
CID 135401234
Hydrazinecarbothioamide, 2-[(4-hydroxy-3-methoxyphenyl)methylene]-
CID 135434842
Syringaldazine
CID 84422
Tyrosinase-IN-1
CID 137138791
4-(((5-Mercapto-1,3,4-thiadiazol-2-yl)imino)methyl)-2,6-dimethoxyphenol (15)
CID 137138792
N'-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]oxamide
CID 135433201
{[(3,4,5-Trimethoxyphenyl)methylidene]amino}thiourea
CID 6861395
N'',N'''-bis(3,4,5-trimethoxybenzylidene)thiocarbonohydrazide
CID 6899594
3-Hydroxy-4-Methoxybenzaldehyde Thiosemicarbazone
CID 6870649
Semicarbazide, 1-(4-hydroxy-3-methoxybenzylidene)-3-thio-
CID 135704545
5-(3,4,5-Trimethoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 775110

Frequently Asked Questions

What is the IUPAC name of [(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea (CID 135548620) is [(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea is COc1cc(/C=N/NC(N)=S)cc(OC)c1O.
What is the InChIKey of [(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea?
The InChIKey is VQIQQYLIOAABJK-LFYBBSHMSA-N. The full InChI is InChI=1S/C10H13N3O3S/c1-15-7-3-6(5-12-13-10(11)17)4-8(16-2)9(7)14/h3-5,14H,1-2H3,(H3,11,13,17)/b12-5+.
What are the key properties of [(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea?
[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea has a molecular weight of 255.30 g/mol, XLogP of 0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135548620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).