3-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-1,1-dimethylthiourea

C11H15N3OS — CID 135438137

IUPAC3-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-1,1-dimethylthiourea
SMILESC/C(=N\NC(=S)N(C)C)c1ccccc1O
InChIInChI=1S/C11H15N3OS/c1-8(12-13-11(16)14(2)3)9-6-4-5-7-10(9)15/h4-7,15H,1-3H3,(H,13,16)/b12-8+
InChIKeyHZBQABOWXXTKMC-XYOKQWHBSA-N
MW237.33 g/mol
LogP1.55
Rot. Bonds2

About 3-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-1,1-dimethylthiourea

3-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-1,1-dimethylthiourea (PubChem CID 135438137) has the molecular formula C11H15N3OS and a molecular weight of 237.33 g/mol. Its IUPAC name is 3-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-1,1-dimethylthiourea.

Molecular Properties

Compound Name3-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-1,1-dimethylthiourea
PubChem CID135438137
Molecular FormulaC11H15N3OS
Molecular Weight237.33 g/mol
Exact Mass237.09
IUPAC Name3-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-1,1-dimethylthiourea
SMILESC/C(=N\NC(=S)N(C)C)c1ccccc1O
InChIInChI=1S/C11H15N3OS/c1-8(12-13-11(16)14(2)3)9-6-4-5-7-10(9)15/h4-7,15H,1-3H3,(H,13,16)/b12-8+
InChIKeyHZBQABOWXXTKMC-XYOKQWHBSA-N
XLogP1.55
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 51.55
H-Bond Donors ≤ 52
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
3-(2-Hydroxyphenyl)-4-methyl-1,2,4-delta-2-triazoline-5-thione
CID 802040
N1-neopentyl-2-[1-(3,5-difluoro-2-hydroxyphenyl)ethylidene]hydrazine-1-carbothioamide
CID 135445538
1-(4-(4-Hydroxyphenyl)butan-2-ylidene)thiosemicarbazide
CID 6339441
[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]thiourea
CID 136152905
Methyl 2-(2-hydroxybenzylidene)hydrazinecarbodithioate
CID 135545742
1-(2-methoxyethyl)-3-[[(1E)-1-(6-oxocyclohexa-2,4-dien-1-ylidene)ethyl]amino]thiourea
CID 135521507
4'-Hydroxyacetophenone, thiosemicarbazone
CID 135523673
1-cyclohexyl-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea
CID 135520036
2-Hydroxybenzaldehyde thiosemicarbazone
CID 727917
CID 135445537
CID 135445537
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-methylthiourea
CID 135533447

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-1,1-dimethylthiourea?
The IUPAC name of 3-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-1,1-dimethylthiourea (CID 135438137) is 3-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-1,1-dimethylthiourea.
What is the SMILES notation for 3-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-1,1-dimethylthiourea?
The canonical SMILES for 3-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-1,1-dimethylthiourea is C/C(=N\NC(=S)N(C)C)c1ccccc1O.
What is the InChIKey of 3-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-1,1-dimethylthiourea?
The InChIKey is HZBQABOWXXTKMC-XYOKQWHBSA-N. The full InChI is InChI=1S/C11H15N3OS/c1-8(12-13-11(16)14(2)3)9-6-4-5-7-10(9)15/h4-7,15H,1-3H3,(H,13,16)/b12-8+.
What are the key properties of 3-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-1,1-dimethylthiourea?
3-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-1,1-dimethylthiourea has a molecular weight of 237.33 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-1,1-dimethylthiourea is sourced from PubChem (CID 135438137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).