1-(diaminomethylidene)-2-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]guanidine

C9H9F4N5S — CID 168605400

IUPAC1-(diaminomethylidene)-2-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(SC(F)(F)F)cc1F
InChIInChI=1S/C9H9F4N5S/c10-5-3-4(19-9(11,12)13)1-2-6(5)17-8(16)18-7(14)15/h1-3H,(H6,14,15,16,17,18)
InChIKeyIQZKAZQDVWRRQG-UHFFFAOYSA-N
MW295.27 g/mol
LogP1.66
Rot. Bonds2

About 1-(diaminomethylidene)-2-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]guanidine

1-(diaminomethylidene)-2-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]guanidine (PubChem CID 168605400) has the molecular formula C9H9F4N5S and a molecular weight of 295.27 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]guanidine
PubChem CID168605400
Molecular FormulaC9H9F4N5S
Molecular Weight295.27 g/mol
Exact Mass295.05
IUPAC Name1-(diaminomethylidene)-2-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(SC(F)(F)F)cc1F
InChIInChI=1S/C9H9F4N5S/c10-5-3-4(19-9(11,12)13)1-2-6(5)17-8(16)18-7(14)15/h1-3H,(H6,14,15,16,17,18)
InChIKeyIQZKAZQDVWRRQG-UHFFFAOYSA-N
XLogP1.66
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]guanidine (CID 168605400) is 1-(diaminomethylidene)-2-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]guanidine is NC(N)=N/C(N)=N/c1ccc(SC(F)(F)F)cc1F.
What is the InChIKey of 1-(diaminomethylidene)-2-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]guanidine?
The InChIKey is IQZKAZQDVWRRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F4N5S/c10-5-3-4(19-9(11,12)13)1-2-6(5)17-8(16)18-7(14)15/h1-3H,(H6,14,15,16,17,18).
What are the key properties of 1-(diaminomethylidene)-2-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]guanidine?
1-(diaminomethylidene)-2-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]guanidine has a molecular weight of 295.27 g/mol, XLogP of 1.66, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]guanidine is sourced from PubChem (CID 168605400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).