[[3-fluoro-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea

C9H7F4N3OS — CID 168535159

IUPAC[[3-fluoro-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(F)cc(OC(F)(F)F)c1
InChIInChI=1S/C9H7F4N3OS/c10-6-1-5(4-15-16-8(14)18)2-7(3-6)17-9(11,12)13/h1-4H,(H3,14,16,18)
InChIKeyBWTXRRUWGIVWGB-UHFFFAOYSA-N
MW281.23 g/mol
LogP1.89
Rot. Bonds3

About [[3-fluoro-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea

[[3-fluoro-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea (PubChem CID 168535159) has the molecular formula C9H7F4N3OS and a molecular weight of 281.23 g/mol. Its IUPAC name is [[3-fluoro-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[3-fluoro-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea
PubChem CID168535159
Molecular FormulaC9H7F4N3OS
Molecular Weight281.23 g/mol
Exact Mass281.02
IUPAC Name[[3-fluoro-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(F)cc(OC(F)(F)F)c1
InChIInChI=1S/C9H7F4N3OS/c10-6-1-5(4-15-16-8(14)18)2-7(3-6)17-9(11,12)13/h1-4H,(H3,14,16,18)
InChIKeyBWTXRRUWGIVWGB-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

[[3-(trifluoromethoxy)phenyl]methylideneamino]thiourea
CID 168534153
N-[[3-fluoro-5-(trifluoromethoxy)phenyl]methylideneamino]aniline
CID 169382672
[[2-methyl-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea
CID 168534303
[[5-(trifluoromethoxy)-2-pyridinyl]methylideneamino]thiourea
CID 4002121
[[2-fluoro-6-(trifluoromethoxy)phenyl]methylideneamino]thiourea
CID 168535862
[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5398547
1,2-bis[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]guanidine
CID 21497899
[(2,6-difluoro-4-methoxyphenyl)methylideneamino]thiourea
CID 168534216
[[3-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea
CID 168534558
[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135804345
[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 168535210
[(4-ethoxy-3,5-dimethylphenyl)methylideneamino]thiourea
CID 168534373

Frequently Asked Questions

What is the IUPAC name of [[3-fluoro-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea?
The IUPAC name of [[3-fluoro-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea (CID 168535159) is [[3-fluoro-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[3-fluoro-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea?
The canonical SMILES for [[3-fluoro-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea is NC(=S)NN=Cc1cc(F)cc(OC(F)(F)F)c1.
What is the InChIKey of [[3-fluoro-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea?
The InChIKey is BWTXRRUWGIVWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F4N3OS/c10-6-1-5(4-15-16-8(14)18)2-7(3-6)17-9(11,12)13/h1-4H,(H3,14,16,18).
What are the key properties of [[3-fluoro-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea?
[[3-fluoro-5-(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 [[3-fluoro-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 168535159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).