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

C14H12BrN3OS — CID 135560363

IUPAC1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-phenylthiourea
SMILESOc1ccc(Br)cc1/C=N/NC(=S)Nc1ccccc1
InChIInChI=1S/C14H12BrN3OS/c15-11-6-7-13(19)10(8-11)9-16-18-14(20)17-12-4-2-1-3-5-12/h1-9,19H,(H2,17,18,20)/b16-9+
InChIKeyVIJHSSPHLZACQD-CXUHLZMHSA-N
MW350.24 g/mol
LogP3.48
Rot. Bonds3

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

1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-phenylthiourea (PubChem CID 135560363) has the molecular formula C14H12BrN3OS and a molecular weight of 350.24 g/mol. Its IUPAC name is 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-phenylthiourea
PubChem CID135560363
Molecular FormulaC14H12BrN3OS
Molecular Weight350.24 g/mol
Exact Mass348.99
IUPAC Name1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-phenylthiourea
SMILESOc1ccc(Br)cc1/C=N/NC(=S)Nc1ccccc1
InChIInChI=1S/C14H12BrN3OS/c15-11-6-7-13(19)10(8-11)9-16-18-14(20)17-12-4-2-1-3-5-12/h1-9,19H,(H2,17,18,20)/b16-9+
InChIKeyVIJHSSPHLZACQD-CXUHLZMHSA-N
XLogP3.48
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 53.48
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-phenylthiourea?
The IUPAC name of 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-phenylthiourea (CID 135560363) is 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-phenylthiourea is Oc1ccc(Br)cc1/C=N/NC(=S)Nc1ccccc1.
What is the InChIKey of 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-phenylthiourea?
The InChIKey is VIJHSSPHLZACQD-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H12BrN3OS/c15-11-6-7-13(19)10(8-11)9-16-18-14(20)17-12-4-2-1-3-5-12/h1-9,19H,(H2,17,18,20)/b16-9+.
What are the key properties of 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-phenylthiourea?
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-phenylthiourea has a molecular weight of 350.24 g/mol, XLogP of 3.48, 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-phenylthiourea is sourced from PubChem (CID 135560363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).