[[2-bromo-6-(difluoromethoxy)phenyl]methylideneamino]thiourea

C9H8BrF2N3OS — CID 168535933

IUPAC[[2-bromo-6-(difluoromethoxy)phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1c(Br)cccc1OC(F)F
InChIInChI=1S/C9H8BrF2N3OS/c10-6-2-1-3-7(16-8(11)12)5(6)4-14-15-9(13)17/h1-4,8H,(H3,13,15,17)
InChIKeyFJMSPAUDWDRJKN-UHFFFAOYSA-N
MW324.15 g/mol
LogP2.22
Rot. Bonds4

About [[2-bromo-6-(difluoromethoxy)phenyl]methylideneamino]thiourea

[[2-bromo-6-(difluoromethoxy)phenyl]methylideneamino]thiourea (PubChem CID 168535933) has the molecular formula C9H8BrF2N3OS and a molecular weight of 324.15 g/mol. Its IUPAC name is [[2-bromo-6-(difluoromethoxy)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[2-bromo-6-(difluoromethoxy)phenyl]methylideneamino]thiourea
PubChem CID168535933
Molecular FormulaC9H8BrF2N3OS
Molecular Weight324.15 g/mol
Exact Mass322.95
IUPAC Name[[2-bromo-6-(difluoromethoxy)phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1c(Br)cccc1OC(F)F
InChIInChI=1S/C9H8BrF2N3OS/c10-6-2-1-3-7(16-8(11)12)5(6)4-14-15-9(13)17/h1-4,8H,(H3,13,15,17)
InChIKeyFJMSPAUDWDRJKN-UHFFFAOYSA-N
XLogP2.22
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.15
LogP ≤ 52.22
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

[(6-bromo-2-fluoro-3-methoxyphenyl)methylideneamino]thiourea
CID 168536111
2-bromo-6-(difluoromethoxy)benzaldehyde
CID 118141947
[[2-fluoro-6-(trifluoromethoxy)phenyl]methylideneamino]thiourea
CID 168535862
[[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]thiourea
CID 76872315
[[5-(difluoromethoxy)-2-fluorophenyl]methylideneamino]thiourea
CID 168536031
[1-[2-(difluoromethoxy)phenyl]ethylideneamino]thiourea
CID 76872298
[(E)-(3-bromophenyl)methylideneamino]thiourea
CID 7695054
[(2,3,6-trifluorophenyl)methylideneamino]thiourea
CID 168534157
[[2-fluoro-6-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 168534170
[[2-(difluoromethoxy)-5-fluorophenyl]methylideneamino]urea
CID 168534079
[(2-iodo-6-methylphenyl)methylideneamino]thiourea
CID 168536356
[(2-bromo-4-methylphenyl)methylideneamino]thiourea
CID 168534183

Frequently Asked Questions

What is the IUPAC name of [[2-bromo-6-(difluoromethoxy)phenyl]methylideneamino]thiourea?
The IUPAC name of [[2-bromo-6-(difluoromethoxy)phenyl]methylideneamino]thiourea (CID 168535933) is [[2-bromo-6-(difluoromethoxy)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[2-bromo-6-(difluoromethoxy)phenyl]methylideneamino]thiourea?
The canonical SMILES for [[2-bromo-6-(difluoromethoxy)phenyl]methylideneamino]thiourea is NC(=S)NN=Cc1c(Br)cccc1OC(F)F.
What is the InChIKey of [[2-bromo-6-(difluoromethoxy)phenyl]methylideneamino]thiourea?
The InChIKey is FJMSPAUDWDRJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF2N3OS/c10-6-2-1-3-7(16-8(11)12)5(6)4-14-15-9(13)17/h1-4,8H,(H3,13,15,17).
What are the key properties of [[2-bromo-6-(difluoromethoxy)phenyl]methylideneamino]thiourea?
[[2-bromo-6-(difluoromethoxy)phenyl]methylideneamino]thiourea has a molecular weight of 324.15 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-6-(difluoromethoxy)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 168535933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).