[[2-fluoro-6-(trifluoromethoxy)phenyl]methylideneamino]thiourea

C9H7F4N3OS — CID 168535862

IUPAC[[2-fluoro-6-(trifluoromethoxy)phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1c(F)cccc1OC(F)(F)F
InChIInChI=1S/C9H7F4N3OS/c10-6-2-1-3-7(17-9(11,12)13)5(6)4-15-16-8(14)18/h1-4H,(H3,14,16,18)
InChIKeyMNYFNGXQZOGJJL-UHFFFAOYSA-N
MW281.23 g/mol
LogP1.89
Rot. Bonds3

About [[2-fluoro-6-(trifluoromethoxy)phenyl]methylideneamino]thiourea

[[2-fluoro-6-(trifluoromethoxy)phenyl]methylideneamino]thiourea (PubChem CID 168535862) has the molecular formula C9H7F4N3OS and a molecular weight of 281.23 g/mol. Its IUPAC name is [[2-fluoro-6-(trifluoromethoxy)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[2-fluoro-6-(trifluoromethoxy)phenyl]methylideneamino]thiourea
PubChem CID168535862
Molecular FormulaC9H7F4N3OS
Molecular Weight281.23 g/mol
Exact Mass281.02
IUPAC Name[[2-fluoro-6-(trifluoromethoxy)phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1c(F)cccc1OC(F)(F)F
InChIInChI=1S/C9H7F4N3OS/c10-6-2-1-3-7(17-9(11,12)13)5(6)4-15-16-8(14)18/h1-4H,(H3,14,16,18)
InChIKeyMNYFNGXQZOGJJL-UHFFFAOYSA-N
XLogP1.89
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 51.89
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-6-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 168534170
[(2,3,6-trifluorophenyl)methylideneamino]thiourea
CID 168534157
[[3-(trifluoromethoxy)phenyl]methylideneamino]thiourea
CID 168534153
[(2,6-difluoro-3-hydroxyphenyl)methylideneamino]thiourea
CID 168536553
[[3-fluoro-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea
CID 168535159
[[2-bromo-6-(difluoromethoxy)phenyl]methylideneamino]thiourea
CID 168535933
[[5-(trifluoromethoxy)-2-pyridinyl]methylideneamino]thiourea
CID 4002121
[(2,6-difluoro-4-methoxyphenyl)methylideneamino]thiourea
CID 168534216
[[2-methyl-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea
CID 168534303
[[6-bromo-2-fluoro-3-(trifluoromethoxy)phenyl]methylideneamino]urea
CID 168531916
1-[(2,6-difluorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 3942663
[[2,5-difluoro-4-[4-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]piperidin-1-yl]phenyl]methylideneamino]thiourea
CID 76572258

Frequently Asked Questions

What is the IUPAC name of [[2-fluoro-6-(trifluoromethoxy)phenyl]methylideneamino]thiourea?
The IUPAC name of [[2-fluoro-6-(trifluoromethoxy)phenyl]methylideneamino]thiourea (CID 168535862) is [[2-fluoro-6-(trifluoromethoxy)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[2-fluoro-6-(trifluoromethoxy)phenyl]methylideneamino]thiourea?
The canonical SMILES for [[2-fluoro-6-(trifluoromethoxy)phenyl]methylideneamino]thiourea is NC(=S)NN=Cc1c(F)cccc1OC(F)(F)F.
What is the InChIKey of [[2-fluoro-6-(trifluoromethoxy)phenyl]methylideneamino]thiourea?
The InChIKey is MNYFNGXQZOGJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F4N3OS/c10-6-2-1-3-7(17-9(11,12)13)5(6)4-15-16-8(14)18/h1-4H,(H3,14,16,18).
What are the key properties of [[2-fluoro-6-(trifluoromethoxy)phenyl]methylideneamino]thiourea?
[[2-fluoro-6-(trifluoromethoxy)phenyl]methylideneamino]thiourea has a molecular weight of 281.23 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-fluoro-6-(trifluoromethoxy)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 168535862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).