ethane;2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]guanidine

C11H16F3N3S — CID 145111150

IUPACethane;2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]guanidine
SMILESCC.NC(N)=NCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C9H10F3N3S.C2H6/c10-9(11,12)16-7-3-1-6(2-4-7)5-15-8(13)14;1-2/h1-4H,5H2,(H4,13,14,15);1-2H3
InChIKeyAVQXAPKGLUDNPJ-UHFFFAOYSA-N
MW279.33 g/mol
LogP3.10
Rot. Bonds3

About ethane;2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]guanidine

ethane;2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]guanidine (PubChem CID 145111150) has the molecular formula C11H16F3N3S and a molecular weight of 279.33 g/mol. Its IUPAC name is ethane;2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Nameethane;2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]guanidine
PubChem CID145111150
Molecular FormulaC11H16F3N3S
Molecular Weight279.33 g/mol
Exact Mass279.10
IUPAC Nameethane;2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]guanidine
SMILESCC.NC(N)=NCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C9H10F3N3S.C2H6/c10-9(11,12)16-7-3-1-6(2-4-7)5-15-8(13)14;1-2/h1-4H,5H2,(H4,13,14,15);1-2H3
InChIKeyAVQXAPKGLUDNPJ-UHFFFAOYSA-N
XLogP3.10
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 53.10
H-Bond Donors ≤ 52
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 ethane;2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]guanidine?
The IUPAC name of ethane;2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]guanidine (CID 145111150) is ethane;2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]guanidine.
What is the SMILES notation for ethane;2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]guanidine?
The canonical SMILES for ethane;2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]guanidine is CC.NC(N)=NCc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of ethane;2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]guanidine?
The InChIKey is AVQXAPKGLUDNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3S.C2H6/c10-9(11,12)16-7-3-1-6(2-4-7)5-15-8(13)14;1-2/h1-4H,5H2,(H4,13,14,15);1-2H3.
What are the key properties of ethane;2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]guanidine?
ethane;2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]guanidine has a molecular weight of 279.33 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]guanidine is sourced from PubChem (CID 145111150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).