2-[3-(4-fluorophenyl)sulfanylpropyl]-1-propan-2-ylguanidine

C13H20FN3S — CID 111027860

IUPAC2-[3-(4-fluorophenyl)sulfanylpropyl]-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/CCCSc1ccc(F)cc1
InChIInChI=1S/C13H20FN3S/c1-10(2)17-13(15)16-8-3-9-18-12-6-4-11(14)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H3,15,16,17)
InChIKeyXQCOBALPRDXFSL-UHFFFAOYSA-N
MW269.39 g/mol
LogP2.62
Rot. Bonds6

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

2-[3-(4-fluorophenyl)sulfanylpropyl]-1-propan-2-ylguanidine (PubChem CID 111027860) has the molecular formula C13H20FN3S and a molecular weight of 269.39 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)sulfanylpropyl]-1-propan-2-ylguanidine.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)sulfanylpropyl]-1-propan-2-ylguanidine
PubChem CID111027860
Molecular FormulaC13H20FN3S
Molecular Weight269.39 g/mol
Exact Mass269.14
IUPAC Name2-[3-(4-fluorophenyl)sulfanylpropyl]-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/CCCSc1ccc(F)cc1
InChIInChI=1S/C13H20FN3S/c1-10(2)17-13(15)16-8-3-9-18-12-6-4-11(14)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H3,15,16,17)
InChIKeyXQCOBALPRDXFSL-UHFFFAOYSA-N
XLogP2.62
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
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 2-[3-(4-fluorophenyl)sulfanylpropyl]-1-propan-2-ylguanidine?
The IUPAC name of 2-[3-(4-fluorophenyl)sulfanylpropyl]-1-propan-2-ylguanidine (CID 111027860) is 2-[3-(4-fluorophenyl)sulfanylpropyl]-1-propan-2-ylguanidine.
What is the SMILES notation for 2-[3-(4-fluorophenyl)sulfanylpropyl]-1-propan-2-ylguanidine?
The canonical SMILES for 2-[3-(4-fluorophenyl)sulfanylpropyl]-1-propan-2-ylguanidine is CC(C)N/C(N)=N/CCCSc1ccc(F)cc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)sulfanylpropyl]-1-propan-2-ylguanidine?
The InChIKey is XQCOBALPRDXFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3S/c1-10(2)17-13(15)16-8-3-9-18-12-6-4-11(14)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H3,15,16,17).
What are the key properties of 2-[3-(4-fluorophenyl)sulfanylpropyl]-1-propan-2-ylguanidine?
2-[3-(4-fluorophenyl)sulfanylpropyl]-1-propan-2-ylguanidine has a molecular weight of 269.39 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)sulfanylpropyl]-1-propan-2-ylguanidine is sourced from PubChem (CID 111027860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).