[(6-bromo-2-fluoro-3-methoxyphenyl)methylideneamino]thiourea

C9H9BrFN3OS — CID 168536111

IUPAC[(6-bromo-2-fluoro-3-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(Br)c(C=NNC(N)=S)c1F
InChIInChI=1S/C9H9BrFN3OS/c1-15-7-3-2-6(10)5(8(7)11)4-13-14-9(12)16/h2-4H,1H3,(H3,12,14,16)
InChIKeyJPJOUDSZBJGSJL-UHFFFAOYSA-N
MW306.16 g/mol
LogP1.76
Rot. Bonds3

About [(6-bromo-2-fluoro-3-methoxyphenyl)methylideneamino]thiourea

[(6-bromo-2-fluoro-3-methoxyphenyl)methylideneamino]thiourea (PubChem CID 168536111) has the molecular formula C9H9BrFN3OS and a molecular weight of 306.16 g/mol. Its IUPAC name is [(6-bromo-2-fluoro-3-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(6-bromo-2-fluoro-3-methoxyphenyl)methylideneamino]thiourea
PubChem CID168536111
Molecular FormulaC9H9BrFN3OS
Molecular Weight306.16 g/mol
Exact Mass304.96
IUPAC Name[(6-bromo-2-fluoro-3-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(Br)c(C=NNC(N)=S)c1F
InChIInChI=1S/C9H9BrFN3OS/c1-15-7-3-2-6(10)5(8(7)11)4-13-14-9(12)16/h2-4H,1H3,(H3,12,14,16)
InChIKeyJPJOUDSZBJGSJL-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-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]thiourea
CID 168536118
[(5-bromo-2-fluoro-4-methoxyphenyl)methylideneamino]thiourea
CID 168535358
[(2,3-difluoro-5-methoxy-4-methylphenyl)methylideneamino]thiourea
CID 168536412
[(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]thiourea
CID 168534705
[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135851173
[(4-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 168535620
[[6-bromo-2-fluoro-3-(trifluoromethoxy)phenyl]methylideneamino]urea
CID 168531916
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
[(2,3-dichloro-4-methoxyphenyl)methylideneamino]thiourea
CID 91352635
[(2,6-difluoro-4-methoxyphenyl)methylideneamino]thiourea
CID 168534216
[[2-bromo-6-(difluoromethoxy)phenyl]methylideneamino]thiourea
CID 168535933
[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 7575205

Frequently Asked Questions

What is the IUPAC name of [(6-bromo-2-fluoro-3-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(6-bromo-2-fluoro-3-methoxyphenyl)methylideneamino]thiourea (CID 168536111) is [(6-bromo-2-fluoro-3-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(6-bromo-2-fluoro-3-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(6-bromo-2-fluoro-3-methoxyphenyl)methylideneamino]thiourea is COc1ccc(Br)c(C=NNC(N)=S)c1F.
What is the InChIKey of [(6-bromo-2-fluoro-3-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is JPJOUDSZBJGSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFN3OS/c1-15-7-3-2-6(10)5(8(7)11)4-13-14-9(12)16/h2-4H,1H3,(H3,12,14,16).
What are the key properties of [(6-bromo-2-fluoro-3-methoxyphenyl)methylideneamino]thiourea?
[(6-bromo-2-fluoro-3-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 [(6-bromo-2-fluoro-3-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 168536111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).