[(5-bromo-2-fluoro-4-methoxyphenyl)methylideneamino]thiourea

C9H9BrFN3OS — CID 168535358

IUPAC[(5-bromo-2-fluoro-4-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(F)c(C=NNC(N)=S)cc1Br
InChIInChI=1S/C9H9BrFN3OS/c1-15-8-3-7(11)5(2-6(8)10)4-13-14-9(12)16/h2-4H,1H3,(H3,12,14,16)
InChIKeyKFVVIGUUTRJSHP-UHFFFAOYSA-N
MW306.16 g/mol
LogP1.76
Rot. Bonds3

About [(5-bromo-2-fluoro-4-methoxyphenyl)methylideneamino]thiourea

[(5-bromo-2-fluoro-4-methoxyphenyl)methylideneamino]thiourea (PubChem CID 168535358) has the molecular formula C9H9BrFN3OS and a molecular weight of 306.16 g/mol. Its IUPAC name is [(5-bromo-2-fluoro-4-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(5-bromo-2-fluoro-4-methoxyphenyl)methylideneamino]thiourea
PubChem CID168535358
Molecular FormulaC9H9BrFN3OS
Molecular Weight306.16 g/mol
Exact Mass304.96
IUPAC Name[(5-bromo-2-fluoro-4-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(F)c(C=NNC(N)=S)cc1Br
InChIInChI=1S/C9H9BrFN3OS/c1-15-8-3-7(11)5(2-6(8)10)4-13-14-9(12)16/h2-4H,1H3,(H3,12,14,16)
InChIKeyKFVVIGUUTRJSHP-UHFFFAOYSA-N
XLogP1.76
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

[(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]thiourea
CID 168534705
[(4-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 168535620
[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135851173
[(6-bromo-2-fluoro-3-methoxyphenyl)methylideneamino]thiourea
CID 168536111
[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 7575205
[(2,3-difluoro-5-methoxy-4-methylphenyl)methylideneamino]thiourea
CID 168536412
[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135804345
[(4-chloro-2-fluoro-5-methylphenyl)methylideneamino]thiourea
CID 168536053
[(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]thiourea
CID 168536118
[(5-bromo-2,3-difluoro-4-hydroxyphenyl)methylideneamino]thiourea
CID 168536107
[(2,6-difluoro-4-methoxyphenyl)methylideneamino]thiourea
CID 168534216
[(5-chloro-2-fluorophenyl)methylideneamino]thiourea
CID 168534129

Frequently Asked Questions

What is the IUPAC name of [(5-bromo-2-fluoro-4-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(5-bromo-2-fluoro-4-methoxyphenyl)methylideneamino]thiourea (CID 168535358) is [(5-bromo-2-fluoro-4-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(5-bromo-2-fluoro-4-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(5-bromo-2-fluoro-4-methoxyphenyl)methylideneamino]thiourea is COc1cc(F)c(C=NNC(N)=S)cc1Br.
What is the InChIKey of [(5-bromo-2-fluoro-4-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is KFVVIGUUTRJSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFN3OS/c1-15-8-3-7(11)5(2-6(8)10)4-13-14-9(12)16/h2-4H,1H3,(H3,12,14,16).
What are the key properties of [(5-bromo-2-fluoro-4-methoxyphenyl)methylideneamino]thiourea?
[(5-bromo-2-fluoro-4-methoxyphenyl)methylideneamino]thiourea has a molecular weight of 306.16 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-bromo-2-fluoro-4-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 168535358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).