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

C14H11BrFN3OS — CID 135612357

IUPAC1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-fluorophenyl)thiourea
SMILESOc1ccc(Br)cc1/C=N/NC(=S)Nc1ccccc1F
InChIInChI=1S/C14H11BrFN3OS/c15-10-5-6-13(20)9(7-10)8-17-19-14(21)18-12-4-2-1-3-11(12)16/h1-8,20H,(H2,18,19,21)/b17-8+
InChIKeyCQOJKGQKSJWXCG-CAOOACKPSA-N
MW368.23 g/mol
LogP3.61
Rot. Bonds3

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

1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-fluorophenyl)thiourea (PubChem CID 135612357) has the molecular formula C14H11BrFN3OS and a molecular weight of 368.23 g/mol. Its IUPAC name is 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-fluorophenyl)thiourea
PubChem CID135612357
Molecular FormulaC14H11BrFN3OS
Molecular Weight368.23 g/mol
Exact Mass366.98
IUPAC Name1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-fluorophenyl)thiourea
SMILESOc1ccc(Br)cc1/C=N/NC(=S)Nc1ccccc1F
InChIInChI=1S/C14H11BrFN3OS/c15-10-5-6-13(20)9(7-10)8-17-19-14(21)18-12-4-2-1-3-11(12)16/h1-8,20H,(H2,18,19,21)/b17-8+
InChIKeyCQOJKGQKSJWXCG-CAOOACKPSA-N
XLogP3.61
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 53.61
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-(2-fluorophenyl)thiourea?
The IUPAC name of 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-fluorophenyl)thiourea (CID 135612357) is 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-fluorophenyl)thiourea is Oc1ccc(Br)cc1/C=N/NC(=S)Nc1ccccc1F.
What is the InChIKey of 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-fluorophenyl)thiourea?
The InChIKey is CQOJKGQKSJWXCG-CAOOACKPSA-N. The full InChI is InChI=1S/C14H11BrFN3OS/c15-10-5-6-13(20)9(7-10)8-17-19-14(21)18-12-4-2-1-3-11(12)16/h1-8,20H,(H2,18,19,21)/b17-8+.
What are the key properties of 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-fluorophenyl)thiourea?
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-fluorophenyl)thiourea has a molecular weight of 368.23 g/mol, XLogP of 3.61, 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-(2-fluorophenyl)thiourea is sourced from PubChem (CID 135612357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).