1-[(3-bromo-4-ethoxyphenyl)methyl]-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea

C17H18BrN3O2S — CID 135770349

IUPAC1-[(3-bromo-4-ethoxyphenyl)methyl]-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
SMILESCCOc1ccc(CNC(=S)N/N=C/c2ccccc2O)cc1Br
InChIInChI=1S/C17H18BrN3O2S/c1-2-23-16-8-7-12(9-14(16)18)10-19-17(24)21-20-11-13-5-3-4-6-15(13)22/h3-9,11,22H,2,10H2,1H3,(H2,19,21,24)/b20-11+
InChIKeyMLHYRJCJPOQYTE-RGVLZGJSSA-N
MW408.32 g/mol
LogP3.55
Rot. Bonds6

About 1-[(3-bromo-4-ethoxyphenyl)methyl]-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea

1-[(3-bromo-4-ethoxyphenyl)methyl]-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 135770349) has the molecular formula C17H18BrN3O2S and a molecular weight of 408.32 g/mol. Its IUPAC name is 1-[(3-bromo-4-ethoxyphenyl)methyl]-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[(3-bromo-4-ethoxyphenyl)methyl]-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
PubChem CID135770349
Molecular FormulaC17H18BrN3O2S
Molecular Weight408.32 g/mol
Exact Mass407.03
IUPAC Name1-[(3-bromo-4-ethoxyphenyl)methyl]-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
SMILESCCOc1ccc(CNC(=S)N/N=C/c2ccccc2O)cc1Br
InChIInChI=1S/C17H18BrN3O2S/c1-2-23-16-8-7-12(9-14(16)18)10-19-17(24)21-20-11-13-5-3-4-6-15(13)22/h3-9,11,22H,2,10H2,1H3,(H2,19,21,24)/b20-11+
InChIKeyMLHYRJCJPOQYTE-RGVLZGJSSA-N
XLogP3.55
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 53.55
H-Bond Donors ≤ 53
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

4-(benzyloxy)-3-bromobenzaldehyde N-methylthiosemicarbazone
CID 6875406
Butyraldehyde, 4-ethoxy-2-oxo-, bis(4-(3-bromo-4-methoxybenzyl)thiosemicarbazone)
CID 44148027
Copper, ((2,2'-(1-(2-ethoxyethyl)-1,2-ethanediylidene)bis(N-((3-bromo-4-ethoxyphenyl)methyl)hydrazinecarbothioamidato))(2-)-N(sup 2),N(sup 2'),S,S')-
CID 56843444
Copper, ((2,2'-(1-(2-ethoxyethyl)-1,2-ethanediylidene)bis(N-((3-bromo-4-methoxyphenyl)methyl)hydrazinecarbothioamidato))(2-)-N(sup 2),N(sup 2'),S,S')-
CID 56843479
Copper, ((arabino-hexos-2-ulose bis(((((3-bromo-4-ethoxyphenyl)methyl)amino)thioxomethyl)hydrazonato))(2-))-
CID 71300998
D-arabino-Hexos-2-ulose, bis(((((3-bromo-4-methoxyphenyl)methyl)amino)thioxomethyl)hydrazone)
CID 71301002
D-arabino-Hexos-2-ulose-, bis(((((3-bromo-4-ethoxyphenyl)methyl)amino)thioxomethyl)hydrazone)
CID 71301004
Hydrazinecarbothioamide, 2-((2-hydroxyphenyl)methylene)-N-((4-methoxyphenyl)methyl)-
CID 135410378
Hydrazinecarbothioamide, N-((4-ethoxyphenyl)methyl)-2-((2-hydroxyphenyl)methylene)-
CID 135516795
Hydrazinecarbothioamide, 2-((2-hydroxyphenyl)methylene)-N-((4-(1-methylethoxy)phenyl)methyl)-
CID 135770347
Hydrazinecarbothioamide, N-((3-bromo-4-methoxyphenyl)methyl)-2-((2-hydroxyphenyl)methylene)-
CID 135770348
4-((3-BR-4-Methoxybenzylidene)amino)-5-(3-ethoxy-PH)-4H-1,2,4-triazole-3-thiol
CID 6879542

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-ethoxyphenyl)methyl]-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-[(3-bromo-4-ethoxyphenyl)methyl]-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea (CID 135770349) is 1-[(3-bromo-4-ethoxyphenyl)methyl]-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-[(3-bromo-4-ethoxyphenyl)methyl]-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-[(3-bromo-4-ethoxyphenyl)methyl]-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea is CCOc1ccc(CNC(=S)N/N=C/c2ccccc2O)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-ethoxyphenyl)methyl]-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is MLHYRJCJPOQYTE-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H18BrN3O2S/c1-2-23-16-8-7-12(9-14(16)18)10-19-17(24)21-20-11-13-5-3-4-6-15(13)22/h3-9,11,22H,2,10H2,1H3,(H2,19,21,24)/b20-11+.
What are the key properties of 1-[(3-bromo-4-ethoxyphenyl)methyl]-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea?
1-[(3-bromo-4-ethoxyphenyl)methyl]-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 408.32 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-ethoxyphenyl)methyl]-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135770349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).