1,1-diethyl-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea

C13H19N3O2S — CID 135484935

IUPAC1,1-diethyl-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
SMILESCCN(CC)C(=S)N/N=C/c1cc(OC)ccc1O
InChIInChI=1S/C13H19N3O2S/c1-4-16(5-2)13(19)15-14-9-10-8-11(18-3)6-7-12(10)17/h6-9,17H,4-5H2,1-3H3,(H,15,19)/b14-9+
InChIKeyVCCRJRGPJNJTDH-NTEUORMPSA-N
MW281.38 g/mol
LogP1.95
Rot. Bonds5

About 1,1-diethyl-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea

1,1-diethyl-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea (PubChem CID 135484935) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1,1-diethyl-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1,1-diethyl-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
PubChem CID135484935
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name1,1-diethyl-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
SMILESCCN(CC)C(=S)N/N=C/c1cc(OC)ccc1O
InChIInChI=1S/C13H19N3O2S/c1-4-16(5-2)13(19)15-14-9-10-8-11(18-3)6-7-12(10)17/h6-9,17H,4-5H2,1-3H3,(H,15,19)/b14-9+
InChIKeyVCCRJRGPJNJTDH-NTEUORMPSA-N
XLogP1.95
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Hydrazinecarbothioamide, 2-[(2-hydroxy-3-methoxyphenyl)methylene]-
CID 135472436
2-[(2-hydroxy-3-methoxyphenyl)methylene]-N-(3-methoxypropyl)hydrazine-1-carbothioamide
CID 135452584
Phenyl-thioacetic acid [1-(2-hydroxy-5-methoxy-phenyl)-meth-(E)-ylidene]-hydrazide
CID 136029185
1-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea
CID 9584574
{[(2-Hydroxy-3-methoxyphenyl)methylidene]amino}thiourea
CID 727914
2-Hydroxy-5-methoxybenzaldehyde N-ethylthiosemicarbazone
CID 135484933
1-[[(E)-(6-keto-3-methoxy-cyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-phenethyl-thiourea
CID 135676313
2-(2,5-Dihydroxybenzylidene)hydrazine-1-carbothioamide
CID 135857442
3-(2-hydroxy-5-methoxyphenyl)-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 146562872
4-benzyl-3-(2-hydroxy-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 146562971
N'-(2-Hydroxy-5-methoxybenzylidene)-1-piperidinecarbothiohydrazide
CID 135484939
3-[(E)-1-(2-hydroxy-5-methoxy-phenyl)ethylideneamino]-1,1-dimethyl-thiourea
CID 135493994

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1,1-diethyl-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea (CID 135484935) is 1,1-diethyl-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1,1-diethyl-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1,1-diethyl-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea is CCN(CC)C(=S)N/N=C/c1cc(OC)ccc1O.
What is the InChIKey of 1,1-diethyl-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is VCCRJRGPJNJTDH-NTEUORMPSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-4-16(5-2)13(19)15-14-9-10-8-11(18-3)6-7-12(10)17/h6-9,17H,4-5H2,1-3H3,(H,15,19)/b14-9+.
What are the key properties of 1,1-diethyl-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea?
1,1-diethyl-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea has a molecular weight of 281.38 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135484935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).