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

C15H14BrN3OS — CID 135478423

IUPAC1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)N/N=C/c2cc(Br)ccc2O)c1
InChIInChI=1S/C15H14BrN3OS/c1-10-3-2-4-13(7-10)18-15(21)19-17-9-11-8-12(16)5-6-14(11)20/h2-9,20H,1H3,(H2,18,19,21)/b17-9+
InChIKeyDUOBDEAFXOWDLH-RQZCQDPDSA-N
MW364.27 g/mol
LogP3.78
Rot. Bonds3

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

1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea (PubChem CID 135478423) has the molecular formula C15H14BrN3OS and a molecular weight of 364.27 g/mol. Its IUPAC name is 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
PubChem CID135478423
Molecular FormulaC15H14BrN3OS
Molecular Weight364.27 g/mol
Exact Mass363.00
IUPAC Name1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)N/N=C/c2cc(Br)ccc2O)c1
InChIInChI=1S/C15H14BrN3OS/c1-10-3-2-4-13(7-10)18-15(21)19-17-9-11-8-12(16)5-6-14(11)20/h2-9,20H,1H3,(H2,18,19,21)/b17-9+
InChIKeyDUOBDEAFXOWDLH-RQZCQDPDSA-N
XLogP3.78
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 53.78
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea (CID 135478423) is 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)N/N=C/c2cc(Br)ccc2O)c1.
What is the InChIKey of 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea?
The InChIKey is DUOBDEAFXOWDLH-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H14BrN3OS/c1-10-3-2-4-13(7-10)18-15(21)19-17-9-11-8-12(16)5-6-14(11)20/h2-9,20H,1H3,(H2,18,19,21)/b17-9+.
What are the key properties of 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea?
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea has a molecular weight of 364.27 g/mol, XLogP of 3.78, 3 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-(3-methylphenyl)thiourea is sourced from PubChem (CID 135478423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).