1-[(E)-benzylideneamino]-3-hydroxythiourea

C8H9N3OS — CID 16729007

IUPAC1-[(E)-benzylideneamino]-3-hydroxythiourea
SMILESONC(=S)N/N=C/c1ccccc1
InChIInChI=1S/C8H9N3OS/c12-11-8(13)10-9-6-7-4-2-1-3-5-7/h1-6,12H,(H2,10,11,13)/b9-6+
InChIKeyOOJBELIMLCULMB-RMKNXTFCSA-N
MW195.25 g/mol
LogP0.87
Rot. Bonds2

About 1-[(E)-benzylideneamino]-3-hydroxythiourea

1-[(E)-benzylideneamino]-3-hydroxythiourea (PubChem CID 16729007) has the molecular formula C8H9N3OS and a molecular weight of 195.25 g/mol. Its IUPAC name is 1-[(E)-benzylideneamino]-3-hydroxythiourea.

Molecular Properties

Compound Name1-[(E)-benzylideneamino]-3-hydroxythiourea
PubChem CID16729007
Molecular FormulaC8H9N3OS
Molecular Weight195.25 g/mol
Exact Mass195.05
IUPAC Name1-[(E)-benzylideneamino]-3-hydroxythiourea
SMILESONC(=S)N/N=C/c1ccccc1
InChIInChI=1S/C8H9N3OS/c12-11-8(13)10-9-6-7-4-2-1-3-5-7/h1-6,12H,(H2,10,11,13)/b9-6+
InChIKeyOOJBELIMLCULMB-RMKNXTFCSA-N
XLogP0.87
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

1-amino-3-[(Z)-benzylideneamino]thiourea
CID 6082956
1-(1-adamantyl)-3-[(Z)-benzylideneamino]thiourea
CID 5387330
1-[(4-bromophenyl)methylideneamino]-3-phenylthiourea
CID 909294
3-[(E)-benzylideneamino]-1,1-dimethylthiourea
CID 13297422
1-[(E)-benzylideneamino]-3-(2-methylbutan-2-yl)thiourea
CID 131990785
1-[(Z)-benzylideneamino]-3-pyridin-2-ylthiourea
CID 5367275
copper;bis(methyl N-(benzylideneamino)carbamodithioate)
CID 50910613
1-(benzylideneamino)-3-(2-bicyclo[2.2.1]hept-5-enyl)thiourea
CID 85068553
1-[(Z)-benzylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934396
1-(2-phenylethyl)-3-[(Z)-[4-[(Z)-(2-phenylethylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea
CID 6146871
[(E)-benzylideneamino]thiourea;ethane;ethane;tungsten
CID 172958420
[(E)-benzylideneamino]urea
CID 6861419

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-benzylideneamino]-3-hydroxythiourea?
The IUPAC name of 1-[(E)-benzylideneamino]-3-hydroxythiourea (CID 16729007) is 1-[(E)-benzylideneamino]-3-hydroxythiourea.
What is the SMILES notation for 1-[(E)-benzylideneamino]-3-hydroxythiourea?
The canonical SMILES for 1-[(E)-benzylideneamino]-3-hydroxythiourea is ONC(=S)N/N=C/c1ccccc1.
What is the InChIKey of 1-[(E)-benzylideneamino]-3-hydroxythiourea?
The InChIKey is OOJBELIMLCULMB-RMKNXTFCSA-N. The full InChI is InChI=1S/C8H9N3OS/c12-11-8(13)10-9-6-7-4-2-1-3-5-7/h1-6,12H,(H2,10,11,13)/b9-6+.
What are the key properties of 1-[(E)-benzylideneamino]-3-hydroxythiourea?
1-[(E)-benzylideneamino]-3-hydroxythiourea has a molecular weight of 195.25 g/mol, XLogP of 0.87, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-benzylideneamino]-3-hydroxythiourea is sourced from PubChem (CID 16729007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).