1-[3-(4-fluorophenyl)sulfanylpropyl]-2-propylguanidine

C13H20FN3S — CID 111027852

IUPAC1-[3-(4-fluorophenyl)sulfanylpropyl]-2-propylguanidine
SMILESCCC/N=C(\N)NCCCSc1ccc(F)cc1
InChIInChI=1S/C13H20FN3S/c1-2-8-16-13(15)17-9-3-10-18-12-6-4-11(14)5-7-12/h4-7H,2-3,8-10H2,1H3,(H3,15,16,17)
InChIKeyYRVVGPPREDBIEH-UHFFFAOYSA-N
MW269.39 g/mol
LogP2.62
Rot. Bonds7

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

1-[3-(4-fluorophenyl)sulfanylpropyl]-2-propylguanidine (PubChem CID 111027852) has the molecular formula C13H20FN3S and a molecular weight of 269.39 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-propylguanidine.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfanylpropyl]-2-propylguanidine
PubChem CID111027852
Molecular FormulaC13H20FN3S
Molecular Weight269.39 g/mol
Exact Mass269.14
IUPAC Name1-[3-(4-fluorophenyl)sulfanylpropyl]-2-propylguanidine
SMILESCCC/N=C(\N)NCCCSc1ccc(F)cc1
InChIInChI=1S/C13H20FN3S/c1-2-8-16-13(15)17-9-3-10-18-12-6-4-11(14)5-7-12/h4-7H,2-3,8-10H2,1H3,(H3,15,16,17)
InChIKeyYRVVGPPREDBIEH-UHFFFAOYSA-N
XLogP2.62
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.62
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-[3-(4-fluorophenyl)sulfanylpropyl]-2-propylguanidine?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-propylguanidine (CID 111027852) is 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-propylguanidine.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-propylguanidine?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-propylguanidine is CCC/N=C(\N)NCCCSc1ccc(F)cc1.
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-propylguanidine?
The InChIKey is YRVVGPPREDBIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3S/c1-2-8-16-13(15)17-9-3-10-18-12-6-4-11(14)5-7-12/h4-7H,2-3,8-10H2,1H3,(H3,15,16,17).
What are the key properties of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-propylguanidine?
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-propylguanidine has a molecular weight of 269.39 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-propylguanidine is sourced from PubChem (CID 111027852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).