[(E)-(4-bromo-2-fluorophenyl)methylideneamino]thiourea

C8H7BrFN3S — CID 53232136

IUPAC[(E)-(4-bromo-2-fluorophenyl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(Br)cc1F
InChIInChI=1S/C8H7BrFN3S/c9-6-2-1-5(7(10)3-6)4-12-13-8(11)14/h1-4H,(H3,11,13,14)/b12-4+
InChIKeyOVUQNWLJXWGRDU-UUILKARUSA-N
MW276.13 g/mol
LogP1.76
Rot. Bonds2

About [(E)-(4-bromo-2-fluorophenyl)methylideneamino]thiourea

[(E)-(4-bromo-2-fluorophenyl)methylideneamino]thiourea (PubChem CID 53232136) has the molecular formula C8H7BrFN3S and a molecular weight of 276.13 g/mol. Its IUPAC name is [(E)-(4-bromo-2-fluorophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(4-bromo-2-fluorophenyl)methylideneamino]thiourea
PubChem CID53232136
Molecular FormulaC8H7BrFN3S
Molecular Weight276.13 g/mol
Exact Mass274.95
IUPAC Name[(E)-(4-bromo-2-fluorophenyl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(Br)cc1F
InChIInChI=1S/C8H7BrFN3S/c9-6-2-1-5(7(10)3-6)4-12-13-8(11)14/h1-4H,(H3,11,13,14)/b12-4+
InChIKeyOVUQNWLJXWGRDU-UUILKARUSA-N
XLogP1.76
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 [(E)-(4-bromo-2-fluorophenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(4-bromo-2-fluorophenyl)methylideneamino]thiourea (CID 53232136) is [(E)-(4-bromo-2-fluorophenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(4-bromo-2-fluorophenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(4-bromo-2-fluorophenyl)methylideneamino]thiourea is NC(=S)N/N=C/c1ccc(Br)cc1F.
What is the InChIKey of [(E)-(4-bromo-2-fluorophenyl)methylideneamino]thiourea?
The InChIKey is OVUQNWLJXWGRDU-UUILKARUSA-N. The full InChI is InChI=1S/C8H7BrFN3S/c9-6-2-1-5(7(10)3-6)4-12-13-8(11)14/h1-4H,(H3,11,13,14)/b12-4+.
What are the key properties of [(E)-(4-bromo-2-fluorophenyl)methylideneamino]thiourea?
[(E)-(4-bromo-2-fluorophenyl)methylideneamino]thiourea has a molecular weight of 276.13 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(4-bromo-2-fluorophenyl)methylideneamino]thiourea is sourced from PubChem (CID 53232136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).