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

C9H7F4N3S — CID 168534170

IUPAC[[2-fluoro-6-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C9H7F4N3S/c10-7-3-1-2-6(9(11,12)13)5(7)4-15-16-8(14)17/h1-4H,(H3,14,16,17)
InChIKeyVHNGPXVIMAZDTR-UHFFFAOYSA-N
MW265.24 g/mol
LogP2.01
Rot. Bonds2

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

[[2-fluoro-6-(trifluoromethyl)phenyl]methylideneamino]thiourea (PubChem CID 168534170) has the molecular formula C9H7F4N3S and a molecular weight of 265.24 g/mol. Its IUPAC name is [[2-fluoro-6-(trifluoromethyl)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[2-fluoro-6-(trifluoromethyl)phenyl]methylideneamino]thiourea
PubChem CID168534170
Molecular FormulaC9H7F4N3S
Molecular Weight265.24 g/mol
Exact Mass265.03
IUPAC Name[[2-fluoro-6-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C9H7F4N3S/c10-7-3-1-2-6(9(11,12)13)5(7)4-15-16-8(14)17/h1-4H,(H3,14,16,17)
InChIKeyVHNGPXVIMAZDTR-UHFFFAOYSA-N
XLogP2.01
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(trifluoromethoxy)phenyl]methylideneamino]thiourea
CID 168535862
1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934459
[(2,3,6-trifluorophenyl)methylideneamino]thiourea
CID 168534157
(NE)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]hydroxylamine
CID 22319291
[[2,3-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 168536298
[(2,6-difluoro-3-hydroxyphenyl)methylideneamino]thiourea
CID 168536553
[[5-(trifluoromethyl)isoquinolin-1-yl]methylideneamino]thiourea
CID 3606315
2-[2-fluoro-6-(trifluoromethyl)phenyl]ethenamine
CID 77481750
[[4-cyano-3-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 168535871
[(3-chloro-2-fluorophenyl)methylideneamino]thiourea
CID 168511565
[(2-iodo-6-methylphenyl)methylideneamino]thiourea
CID 168536356
[(2,6-difluoro-4-methoxyphenyl)methylideneamino]thiourea
CID 168534216

Frequently Asked Questions

What is the IUPAC name of [[2-fluoro-6-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The IUPAC name of [[2-fluoro-6-(trifluoromethyl)phenyl]methylideneamino]thiourea (CID 168534170) is [[2-fluoro-6-(trifluoromethyl)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[2-fluoro-6-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The canonical SMILES for [[2-fluoro-6-(trifluoromethyl)phenyl]methylideneamino]thiourea is NC(=S)NN=Cc1c(F)cccc1C(F)(F)F.
What is the InChIKey of [[2-fluoro-6-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The InChIKey is VHNGPXVIMAZDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F4N3S/c10-7-3-1-2-6(9(11,12)13)5(7)4-15-16-8(14)17/h1-4H,(H3,14,16,17).
What are the key properties of [[2-fluoro-6-(trifluoromethyl)phenyl]methylideneamino]thiourea?
[[2-fluoro-6-(trifluoromethyl)phenyl]methylideneamino]thiourea has a molecular weight of 265.24 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-fluoro-6-(trifluoromethyl)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 168534170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).