[[2,3-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]thiourea

C9H6F5N3S — CID 168536298

IUPAC[[2,3-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(C(F)(F)F)c(F)c1F
InChIInChI=1S/C9H6F5N3S/c10-6-4(3-16-17-8(15)18)1-2-5(7(6)11)9(12,13)14/h1-3H,(H3,15,17,18)
InChIKeyQCUGSRCXFUUUCO-UHFFFAOYSA-N
MW283.23 g/mol
LogP2.15
Rot. Bonds2

About [[2,3-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]thiourea

[[2,3-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]thiourea (PubChem CID 168536298) has the molecular formula C9H6F5N3S and a molecular weight of 283.23 g/mol. Its IUPAC name is [[2,3-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[2,3-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]thiourea
PubChem CID168536298
Molecular FormulaC9H6F5N3S
Molecular Weight283.23 g/mol
Exact Mass283.02
IUPAC Name[[2,3-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(C(F)(F)F)c(F)c1F
InChIInChI=1S/C9H6F5N3S/c10-6-4(3-16-17-8(15)18)1-2-5(7(6)11)9(12,13)14/h1-3H,(H3,15,17,18)
InChIKeyQCUGSRCXFUUUCO-UHFFFAOYSA-N
XLogP2.15
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 52.15
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

[(4-chloro-2,3-difluorophenyl)methylideneamino]thiourea
CID 168534955
[[2-fluoro-6-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 168534170
[(3-chloro-2-fluorophenyl)methylideneamino]thiourea
CID 168511565
[(7-fluoro-1-benzothiophen-6-yl)methylideneamino]thiourea
CID 168536075
[(5-bromo-2,3-difluoro-4-hydroxyphenyl)methylideneamino]thiourea
CID 168536107
[(5-chloro-2-fluorophenyl)methylideneamino]thiourea
CID 168534129
[(2,3,6-trifluorophenyl)methylideneamino]thiourea
CID 168534157
[(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]thiourea
CID 168536118
[[4-cyano-3-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 168535871
[(2,3-difluoro-5-methoxy-4-methylphenyl)methylideneamino]thiourea
CID 168536412
[[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylideneamino]urea
CID 168533631
[[5-(trifluoromethyl)isoquinolin-1-yl]methylideneamino]thiourea
CID 3606315

Frequently Asked Questions

What is the IUPAC name of [[2,3-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The IUPAC name of [[2,3-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]thiourea (CID 168536298) is [[2,3-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[2,3-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The canonical SMILES for [[2,3-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]thiourea is NC(=S)NN=Cc1ccc(C(F)(F)F)c(F)c1F.
What is the InChIKey of [[2,3-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The InChIKey is QCUGSRCXFUUUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F5N3S/c10-6-4(3-16-17-8(15)18)1-2-5(7(6)11)9(12,13)14/h1-3H,(H3,15,17,18).
What are the key properties of [[2,3-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]thiourea?
[[2,3-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]thiourea has a molecular weight of 283.23 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,3-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 168536298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).