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

C14H22FN3S — CID 111027854

IUPAC1-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\N)NCCCSc1ccc(F)cc1
InChIInChI=1S/C14H22FN3S/c1-11(2)10-18-14(16)17-8-3-9-19-13-6-4-12(15)5-7-13/h4-7,11H,3,8-10H2,1-2H3,(H3,16,17,18)
InChIKeyXFLXDJWYHMZPIR-UHFFFAOYSA-N
MW283.42 g/mol
LogP2.87
Rot. Bonds7

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

1-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-methylpropyl)guanidine (PubChem CID 111027854) has the molecular formula C14H22FN3S and a molecular weight of 283.42 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-methylpropyl)guanidine
PubChem CID111027854
Molecular FormulaC14H22FN3S
Molecular Weight283.42 g/mol
Exact Mass283.15
IUPAC Name1-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\N)NCCCSc1ccc(F)cc1
InChIInChI=1S/C14H22FN3S/c1-11(2)10-18-14(16)17-8-3-9-19-13-6-4-12(15)5-7-13/h4-7,11H,3,8-10H2,1-2H3,(H3,16,17,18)
InChIKeyXFLXDJWYHMZPIR-UHFFFAOYSA-N
XLogP2.87
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.87
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'}

Analyze 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-methylpropyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-methylpropyl)guanidine (CID 111027854) is 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-methylpropyl)guanidine is CC(C)C/N=C(\N)NCCCSc1ccc(F)cc1.
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-methylpropyl)guanidine?
The InChIKey is XFLXDJWYHMZPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3S/c1-11(2)10-18-14(16)17-8-3-9-19-13-6-4-12(15)5-7-13/h4-7,11H,3,8-10H2,1-2H3,(H3,16,17,18).
What are the key properties of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-methylpropyl)guanidine?
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-methylpropyl)guanidine has a molecular weight of 283.42 g/mol, XLogP of 2.87, 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-(2-methylpropyl)guanidine is sourced from PubChem (CID 111027854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).