1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea

C15H11F3N4O3S — CID 135612488

IUPAC1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/NC(=S)Nc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C15H11F3N4O3S/c16-15(17,18)11-3-1-2-4-12(11)20-14(26)21-19-8-9-7-10(22(24)25)5-6-13(9)23/h1-8,23H,(H2,20,21,26)/b19-8+
InChIKeyPBKASPZRBGZBPY-UFWORHAWSA-N
MW384.34 g/mol
LogP3.64
Rot. Bonds4

About 1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea

1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 135612488) has the molecular formula C15H11F3N4O3S and a molecular weight of 384.34 g/mol. Its IUPAC name is 1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID135612488
Molecular FormulaC15H11F3N4O3S
Molecular Weight384.34 g/mol
Exact Mass384.05
IUPAC Name1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/NC(=S)Nc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C15H11F3N4O3S/c16-15(17,18)11-3-1-2-4-12(11)20-14(26)21-19-8-9-7-10(22(24)25)5-6-13(9)23/h1-8,23H,(H2,20,21,26)/b19-8+
InChIKeyPBKASPZRBGZBPY-UFWORHAWSA-N
XLogP3.64
TPSA99.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Hydrazinecarbothioamide, 2-((2-hydroxyphenyl)methylene)-N-phenyl-
CID 135434847
1-(2,4-dichlorophenyl)-3-[[(E)-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea
CID 135650616
Hydrazinecarbothioamide, 2-[(2-hydroxy-5-nitrophenyl)methylene]-
CID 3111530
1-(4-Fluorophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea
CID 838380
1-[[(E)-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-phenylurea
CID 135421604
Phenyl-thioacetic acid [1-(2-hydroxy-5-nitro-phenyl)-meth-(E)-ylidene]-hydrazide
CID 136029184
2-[(3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-4-nitro-phenol
CID 135536564
2-Hydroxy-5-nitrobenzaldehyde thiosemicarbazone
CID 135478437
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 135687152
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 135763378
4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 136186677
1-tert-butyl-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 155556528

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 135612488) is 1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea is O=[N+]([O-])c1ccc(O)c(/C=N/NC(=S)Nc2ccccc2C(F)(F)F)c1.
What is the InChIKey of 1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is PBKASPZRBGZBPY-UFWORHAWSA-N. The full InChI is InChI=1S/C15H11F3N4O3S/c16-15(17,18)11-3-1-2-4-12(11)20-14(26)21-19-8-9-7-10(22(24)25)5-6-13(9)23/h1-8,23H,(H2,20,21,26)/b19-8+.
What are the key properties of 1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 384.34 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 135612488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).