1-cyclopropyl-3-[2-(3-fluorophenyl)ethyl]-2-(3-methylsulfonylpropyl)guanidine

C16H24FN3O2S — CID 97000989

IUPAC1-cyclopropyl-3-[2-(3-fluorophenyl)ethyl]-2-(3-methylsulfonylpropyl)guanidine
SMILESCS(=O)(=O)CCC/N=C(\NCCc1cccc(F)c1)NC1CC1
InChIInChI=1S/C16H24FN3O2S/c1-23(21,22)11-3-9-18-16(20-15-6-7-15)19-10-8-13-4-2-5-14(17)12-13/h2,4-5,12,15H,3,6-11H2,1H3,(H2,18,19,20)
InChIKeyCQWNNGRMIKQGCX-UHFFFAOYSA-N
MW341.45 g/mol
LogP1.50
Rot. Bonds8

About 1-cyclopropyl-3-[2-(3-fluorophenyl)ethyl]-2-(3-methylsulfonylpropyl)guanidine

1-cyclopropyl-3-[2-(3-fluorophenyl)ethyl]-2-(3-methylsulfonylpropyl)guanidine (PubChem CID 97000989) has the molecular formula C16H24FN3O2S and a molecular weight of 341.45 g/mol. Its IUPAC name is 1-cyclopropyl-3-[2-(3-fluorophenyl)ethyl]-2-(3-methylsulfonylpropyl)guanidine.

Molecular Properties

Compound Name1-cyclopropyl-3-[2-(3-fluorophenyl)ethyl]-2-(3-methylsulfonylpropyl)guanidine
PubChem CID97000989
Molecular FormulaC16H24FN3O2S
Molecular Weight341.45 g/mol
Exact Mass341.16
IUPAC Name1-cyclopropyl-3-[2-(3-fluorophenyl)ethyl]-2-(3-methylsulfonylpropyl)guanidine
SMILESCS(=O)(=O)CCC/N=C(\NCCc1cccc(F)c1)NC1CC1
InChIInChI=1S/C16H24FN3O2S/c1-23(21,22)11-3-9-18-16(20-15-6-7-15)19-10-8-13-4-2-5-14(17)12-13/h2,4-5,12,15H,3,6-11H2,1H3,(H2,18,19,20)
InChIKeyCQWNNGRMIKQGCX-UHFFFAOYSA-N
XLogP1.50
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-cyclopropyl-3-[2-(3-fluorophenyl)ethyl]-2-(3-methylsulfonylpropyl)guanidine?
The IUPAC name of 1-cyclopropyl-3-[2-(3-fluorophenyl)ethyl]-2-(3-methylsulfonylpropyl)guanidine (CID 97000989) is 1-cyclopropyl-3-[2-(3-fluorophenyl)ethyl]-2-(3-methylsulfonylpropyl)guanidine.
What is the SMILES notation for 1-cyclopropyl-3-[2-(3-fluorophenyl)ethyl]-2-(3-methylsulfonylpropyl)guanidine?
The canonical SMILES for 1-cyclopropyl-3-[2-(3-fluorophenyl)ethyl]-2-(3-methylsulfonylpropyl)guanidine is CS(=O)(=O)CCC/N=C(\NCCc1cccc(F)c1)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-[2-(3-fluorophenyl)ethyl]-2-(3-methylsulfonylpropyl)guanidine?
The InChIKey is CQWNNGRMIKQGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O2S/c1-23(21,22)11-3-9-18-16(20-15-6-7-15)19-10-8-13-4-2-5-14(17)12-13/h2,4-5,12,15H,3,6-11H2,1H3,(H2,18,19,20).
What are the key properties of 1-cyclopropyl-3-[2-(3-fluorophenyl)ethyl]-2-(3-methylsulfonylpropyl)guanidine?
1-cyclopropyl-3-[2-(3-fluorophenyl)ethyl]-2-(3-methylsulfonylpropyl)guanidine has a molecular weight of 341.45 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[2-(3-fluorophenyl)ethyl]-2-(3-methylsulfonylpropyl)guanidine is sourced from PubChem (CID 97000989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).