1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-prop-2-enylguanidine

C14H20FN3S — CID 110981235

IUPAC1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCCCSc1ccc(F)cc1
InChIInChI=1S/C14H20FN3S/c1-3-9-17-14(16-2)18-10-4-11-19-13-7-5-12(15)6-8-13/h3,5-8H,1,4,9-11H2,2H3,(H2,16,17,18)
InChIKeyRHPYVFMADOJUNR-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.66
Rot. Bonds7

About 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-prop-2-enylguanidine

1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-prop-2-enylguanidine (PubChem CID 110981235) has the molecular formula C14H20FN3S and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-prop-2-enylguanidine
PubChem CID110981235
Molecular FormulaC14H20FN3S
Molecular Weight281.40 g/mol
Exact Mass281.14
IUPAC Name1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCCCSc1ccc(F)cc1
InChIInChI=1S/C14H20FN3S/c1-3-9-17-14(16-2)18-10-4-11-19-13-7-5-12(15)6-8-13/h3,5-8H,1,4,9-11H2,2H3,(H2,16,17,18)
InChIKeyRHPYVFMADOJUNR-UHFFFAOYSA-N
XLogP2.66
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.66
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-prop-2-enylguanidine?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-prop-2-enylguanidine (CID 110981235) is 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-prop-2-enylguanidine.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-prop-2-enylguanidine?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-prop-2-enylguanidine is C=CCN/C(=N\C)NCCCSc1ccc(F)cc1.
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-prop-2-enylguanidine?
The InChIKey is RHPYVFMADOJUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3S/c1-3-9-17-14(16-2)18-10-4-11-19-13-7-5-12(15)6-8-13/h3,5-8H,1,4,9-11H2,2H3,(H2,16,17,18).
What are the key properties of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-prop-2-enylguanidine?
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-prop-2-enylguanidine has a molecular weight of 281.40 g/mol, XLogP of 2.66, 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-methyl-3-prop-2-enylguanidine is sourced from PubChem (CID 110981235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).