2-(2-fluoroethyl)-1-(1-sulfanylethyl)guanidine

C5H12FN3S — CID 123278833

IUPAC2-(2-fluoroethyl)-1-(1-sulfanylethyl)guanidine
SMILESCC(S)N/C(N)=N/CCF
InChIInChI=1S/C5H12FN3S/c1-4(10)9-5(7)8-3-2-6/h4,10H,2-3H2,1H3,(H3,7,8,9)
InChIKeyBKYVIFVKVZNRAH-UHFFFAOYSA-N
MW165.24 g/mol
LogP0.14
Rot. Bonds3

About 2-(2-fluoroethyl)-1-(1-sulfanylethyl)guanidine

2-(2-fluoroethyl)-1-(1-sulfanylethyl)guanidine (PubChem CID 123278833) has the molecular formula C5H12FN3S and a molecular weight of 165.24 g/mol. Its IUPAC name is 2-(2-fluoroethyl)-1-(1-sulfanylethyl)guanidine.

Molecular Properties

Compound Name2-(2-fluoroethyl)-1-(1-sulfanylethyl)guanidine
PubChem CID123278833
Molecular FormulaC5H12FN3S
Molecular Weight165.24 g/mol
Exact Mass165.07
IUPAC Name2-(2-fluoroethyl)-1-(1-sulfanylethyl)guanidine
SMILESCC(S)N/C(N)=N/CCF
InChIInChI=1S/C5H12FN3S/c1-4(10)9-5(7)8-3-2-6/h4,10H,2-3H2,1H3,(H3,7,8,9)
InChIKeyBKYVIFVKVZNRAH-UHFFFAOYSA-N
XLogP0.14
TPSA50.41 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoroethyl)-1-(1-sulfanylethyl)guanidine?
The IUPAC name of 2-(2-fluoroethyl)-1-(1-sulfanylethyl)guanidine (CID 123278833) is 2-(2-fluoroethyl)-1-(1-sulfanylethyl)guanidine.
What is the SMILES notation for 2-(2-fluoroethyl)-1-(1-sulfanylethyl)guanidine?
The canonical SMILES for 2-(2-fluoroethyl)-1-(1-sulfanylethyl)guanidine is CC(S)N/C(N)=N/CCF.
What is the InChIKey of 2-(2-fluoroethyl)-1-(1-sulfanylethyl)guanidine?
The InChIKey is BKYVIFVKVZNRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12FN3S/c1-4(10)9-5(7)8-3-2-6/h4,10H,2-3H2,1H3,(H3,7,8,9).
What are the key properties of 2-(2-fluoroethyl)-1-(1-sulfanylethyl)guanidine?
2-(2-fluoroethyl)-1-(1-sulfanylethyl)guanidine has a molecular weight of 165.24 g/mol, XLogP of 0.14, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroethyl)-1-(1-sulfanylethyl)guanidine is sourced from PubChem (CID 123278833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).