1-amino-3-phenyl-2-[2-(trifluoromethylsulfanyl)ethyl]guanidine

C10H13F3N4S — CID 106434163

IUPAC1-amino-3-phenyl-2-[2-(trifluoromethylsulfanyl)ethyl]guanidine
SMILESNN/C(=N\CCSC(F)(F)F)Nc1ccccc1
InChIInChI=1S/C10H13F3N4S/c11-10(12,13)18-7-6-15-9(17-14)16-8-4-2-1-3-5-8/h1-5H,6-7,14H2,(H2,15,16,17)
InChIKeyQZXLZBAJIINVGN-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.17
Rot. Bonds4

About 1-amino-3-phenyl-2-[2-(trifluoromethylsulfanyl)ethyl]guanidine

1-amino-3-phenyl-2-[2-(trifluoromethylsulfanyl)ethyl]guanidine (PubChem CID 106434163) has the molecular formula C10H13F3N4S and a molecular weight of 278.30 g/mol. Its IUPAC name is 1-amino-3-phenyl-2-[2-(trifluoromethylsulfanyl)ethyl]guanidine.

Molecular Properties

Compound Name1-amino-3-phenyl-2-[2-(trifluoromethylsulfanyl)ethyl]guanidine
PubChem CID106434163
Molecular FormulaC10H13F3N4S
Molecular Weight278.30 g/mol
Exact Mass278.08
IUPAC Name1-amino-3-phenyl-2-[2-(trifluoromethylsulfanyl)ethyl]guanidine
SMILESNN/C(=N\CCSC(F)(F)F)Nc1ccccc1
InChIInChI=1S/C10H13F3N4S/c11-10(12,13)18-7-6-15-9(17-14)16-8-4-2-1-3-5-8/h1-5H,6-7,14H2,(H2,15,16,17)
InChIKeyQZXLZBAJIINVGN-UHFFFAOYSA-N
XLogP2.17
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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 1-amino-3-phenyl-2-[2-(trifluoromethylsulfanyl)ethyl]guanidine?
The IUPAC name of 1-amino-3-phenyl-2-[2-(trifluoromethylsulfanyl)ethyl]guanidine (CID 106434163) is 1-amino-3-phenyl-2-[2-(trifluoromethylsulfanyl)ethyl]guanidine.
What is the SMILES notation for 1-amino-3-phenyl-2-[2-(trifluoromethylsulfanyl)ethyl]guanidine?
The canonical SMILES for 1-amino-3-phenyl-2-[2-(trifluoromethylsulfanyl)ethyl]guanidine is NN/C(=N\CCSC(F)(F)F)Nc1ccccc1.
What is the InChIKey of 1-amino-3-phenyl-2-[2-(trifluoromethylsulfanyl)ethyl]guanidine?
The InChIKey is QZXLZBAJIINVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4S/c11-10(12,13)18-7-6-15-9(17-14)16-8-4-2-1-3-5-8/h1-5H,6-7,14H2,(H2,15,16,17).
What are the key properties of 1-amino-3-phenyl-2-[2-(trifluoromethylsulfanyl)ethyl]guanidine?
1-amino-3-phenyl-2-[2-(trifluoromethylsulfanyl)ethyl]guanidine has a molecular weight of 278.30 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-phenyl-2-[2-(trifluoromethylsulfanyl)ethyl]guanidine is sourced from PubChem (CID 106434163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).