1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea

C16H16BrN3OS — CID 135676314

IUPAC1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea
SMILESOc1ccc(Br)cc1/C=N/NC(=S)NCCc1ccccc1
InChIInChI=1S/C16H16BrN3OS/c17-14-6-7-15(21)13(10-14)11-19-20-16(22)18-9-8-12-4-2-1-3-5-12/h1-7,10-11,21H,8-9H2,(H2,18,20,22)/b19-11+
InChIKeyJYCYRYJMCPZDOO-YBFXNURJSA-N
MW378.30 g/mol
LogP3.20
Rot. Bonds5

About 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea

1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea (PubChem CID 135676314) has the molecular formula C16H16BrN3OS and a molecular weight of 378.30 g/mol. Its IUPAC name is 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea
PubChem CID135676314
Molecular FormulaC16H16BrN3OS
Molecular Weight378.30 g/mol
Exact Mass377.02
IUPAC Name1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea
SMILESOc1ccc(Br)cc1/C=N/NC(=S)NCCc1ccccc1
InChIInChI=1S/C16H16BrN3OS/c17-14-6-7-15(21)13(10-14)11-19-20-16(22)18-9-8-12-4-2-1-3-5-12/h1-7,10-11,21H,8-9H2,(H2,18,20,22)/b19-11+
InChIKeyJYCYRYJMCPZDOO-YBFXNURJSA-N
XLogP3.20
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 53.20
H-Bond Donors ≤ 53
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'}

Analyze 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)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

N1-Phenethyl-2-(2-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135472960
5-Bromo-2-hydroxybenzaldehyde thiosemicarbazone
CID 135409268
2-(4-Cyclohexylthiosemicarbazono)methyl-phenol
CID 135676207
2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidene]-N-methyl-1-hydrazinecarbothioamide
CID 135517193
N1-bicyclo[2.2.1]hept-5-en-2-yl-2-(3,5-dibromo-2-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135520604
4-Bromo-2-(((3-cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)phenol
CID 135630339
4-Bromo-2-[(3-mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135536566
1-(2-bicyclo[2.2.1]heptanyl)-3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]thiourea
CID 135533444
4-benzyl-5-(5-bromo-2-hydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 1324347
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 135521615
5-Bromo-2-hydroxybenzaldehyde N-ethylthiosemicarbazone
CID 135589255
4-BR-2-(((3-Mercapto-5-(3-methylphenyl)-4H-1,2,4-triazol-4-YL)imino)ME)phenol
CID 135630605

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea (CID 135676314) is 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea is Oc1ccc(Br)cc1/C=N/NC(=S)NCCc1ccccc1.
What is the InChIKey of 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea?
The InChIKey is JYCYRYJMCPZDOO-YBFXNURJSA-N. The full InChI is InChI=1S/C16H16BrN3OS/c17-14-6-7-15(21)13(10-14)11-19-20-16(22)18-9-8-12-4-2-1-3-5-12/h1-7,10-11,21H,8-9H2,(H2,18,20,22)/b19-11+.
What are the key properties of 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea?
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea has a molecular weight of 378.30 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 135676314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).