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

C11H14BrN3O2S — CID 135612508

IUPAC1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C11H14BrN3O2S/c1-17-5-4-13-11(18)15-14-7-8-6-9(12)2-3-10(8)16/h2-3,6-7,16H,4-5H2,1H3,(H2,13,15,18)/b14-7+
InChIKeyQPOXWDMAMZUQTK-VGOFMYFVSA-N
MW332.22 g/mol
LogP1.60
Rot. Bonds5

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

1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea (PubChem CID 135612508) has the molecular formula C11H14BrN3O2S and a molecular weight of 332.22 g/mol. Its IUPAC name is 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
PubChem CID135612508
Molecular FormulaC11H14BrN3O2S
Molecular Weight332.22 g/mol
Exact Mass331.00
IUPAC Name1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C11H14BrN3O2S/c1-17-5-4-13-11(18)15-14-7-8-6-9(12)2-3-10(8)16/h2-3,6-7,16H,4-5H2,1H3,(H2,13,15,18)/b14-7+
InChIKeyQPOXWDMAMZUQTK-VGOFMYFVSA-N
XLogP1.60
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

1-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135689902
1-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 5237281
1-(2-methoxyethyl)-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
CID 4056507
1-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135689914
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea
CID 135533445
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
CID 135452581
1-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135717529
1-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
CID 135933853
1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135689909
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 4237035
1-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135689900
1-[(3,4-dichlorophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 2378477

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea (CID 135612508) is 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea is COCCNC(=S)N/N=C/c1cc(Br)ccc1O.
What is the InChIKey of 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea?
The InChIKey is QPOXWDMAMZUQTK-VGOFMYFVSA-N. The full InChI is InChI=1S/C11H14BrN3O2S/c1-17-5-4-13-11(18)15-14-7-8-6-9(12)2-3-10(8)16/h2-3,6-7,16H,4-5H2,1H3,(H2,13,15,18)/b14-7+.
What are the key properties of 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea?
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea has a molecular weight of 332.22 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 135612508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).