1-butyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine

C14H22FN3S — CID 111027846

IUPAC1-butyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
SMILESCCCCN/C(N)=N/CCCSc1ccc(F)cc1
InChIInChI=1S/C14H22FN3S/c1-2-3-9-17-14(16)18-10-4-11-19-13-7-5-12(15)6-8-13/h5-8H,2-4,9-11H2,1H3,(H3,16,17,18)
InChIKeyJSBXKIMNPKGUKR-UHFFFAOYSA-N
MW283.42 g/mol
LogP3.01
Rot. Bonds8

About 1-butyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine

1-butyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine (PubChem CID 111027846) has the molecular formula C14H22FN3S and a molecular weight of 283.42 g/mol. Its IUPAC name is 1-butyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine.

Molecular Properties

Compound Name1-butyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
PubChem CID111027846
Molecular FormulaC14H22FN3S
Molecular Weight283.42 g/mol
Exact Mass283.15
IUPAC Name1-butyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
SMILESCCCCN/C(N)=N/CCCSc1ccc(F)cc1
InChIInChI=1S/C14H22FN3S/c1-2-3-9-17-14(16)18-10-4-11-19-13-7-5-12(15)6-8-13/h5-8H,2-4,9-11H2,1H3,(H3,16,17,18)
InChIKeyJSBXKIMNPKGUKR-UHFFFAOYSA-N
XLogP3.01
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine?
The IUPAC name of 1-butyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine (CID 111027846) is 1-butyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine.
What is the SMILES notation for 1-butyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine?
The canonical SMILES for 1-butyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine is CCCCN/C(N)=N/CCCSc1ccc(F)cc1.
What is the InChIKey of 1-butyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine?
The InChIKey is JSBXKIMNPKGUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3S/c1-2-3-9-17-14(16)18-10-4-11-19-13-7-5-12(15)6-8-13/h5-8H,2-4,9-11H2,1H3,(H3,16,17,18).
What are the key properties of 1-butyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine?
1-butyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine has a molecular weight of 283.42 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine is sourced from PubChem (CID 111027846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).