2-[[4-(trifluoromethylsulfanyl)phenyl]methylideneamino]guanidine

C9H9F3N4S — CID 76874392

IUPAC2-[[4-(trifluoromethylsulfanyl)phenyl]methylideneamino]guanidine
SMILESNC(N)=NN=Cc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C9H9F3N4S/c10-9(11,12)17-7-3-1-6(2-4-7)5-15-16-8(13)14/h1-5H,(H4,13,14,16)
InChIKeyGEXJTVOZUFRLQW-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.91
Rot. Bonds3

About 2-[[4-(trifluoromethylsulfanyl)phenyl]methylideneamino]guanidine

2-[[4-(trifluoromethylsulfanyl)phenyl]methylideneamino]guanidine (PubChem CID 76874392) has the molecular formula C9H9F3N4S and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-[[4-(trifluoromethylsulfanyl)phenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[[4-(trifluoromethylsulfanyl)phenyl]methylideneamino]guanidine
PubChem CID76874392
Molecular FormulaC9H9F3N4S
Molecular Weight262.26 g/mol
Exact Mass262.05
IUPAC Name2-[[4-(trifluoromethylsulfanyl)phenyl]methylideneamino]guanidine
SMILESNC(N)=NN=Cc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C9H9F3N4S/c10-9(11,12)17-7-3-1-6(2-4-7)5-15-16-8(13)14/h1-5H,(H4,13,14,16)
InChIKeyGEXJTVOZUFRLQW-UHFFFAOYSA-N
XLogP1.91
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethylsulfanyl)phenyl]methylideneamino]guanidine?
The IUPAC name of 2-[[4-(trifluoromethylsulfanyl)phenyl]methylideneamino]guanidine (CID 76874392) is 2-[[4-(trifluoromethylsulfanyl)phenyl]methylideneamino]guanidine.
What is the SMILES notation for 2-[[4-(trifluoromethylsulfanyl)phenyl]methylideneamino]guanidine?
The canonical SMILES for 2-[[4-(trifluoromethylsulfanyl)phenyl]methylideneamino]guanidine is NC(N)=NN=Cc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-[[4-(trifluoromethylsulfanyl)phenyl]methylideneamino]guanidine?
The InChIKey is GEXJTVOZUFRLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4S/c10-9(11,12)17-7-3-1-6(2-4-7)5-15-16-8(13)14/h1-5H,(H4,13,14,16).
What are the key properties of 2-[[4-(trifluoromethylsulfanyl)phenyl]methylideneamino]guanidine?
2-[[4-(trifluoromethylsulfanyl)phenyl]methylideneamino]guanidine has a molecular weight of 262.26 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethylsulfanyl)phenyl]methylideneamino]guanidine is sourced from PubChem (CID 76874392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).