2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1,1,3,3-tetramethylguanidine

C14H22FN3S — CID 111032772

IUPAC2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1,1,3,3-tetramethylguanidine
SMILESCN(C)C(=NCCSCc1ccccc1F)N(C)C
InChIInChI=1S/C14H22FN3S/c1-17(2)14(18(3)4)16-9-10-19-11-12-7-5-6-8-13(12)15/h5-8H,9-11H2,1-4H3
InChIKeyHVFHOJSKVGLBDG-UHFFFAOYSA-N
MW283.42 g/mol
LogP2.54
Rot. Bonds5

About 2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1,1,3,3-tetramethylguanidine

2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1,1,3,3-tetramethylguanidine (PubChem CID 111032772) has the molecular formula C14H22FN3S and a molecular weight of 283.42 g/mol. Its IUPAC name is 2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1,1,3,3-tetramethylguanidine.

Molecular Properties

Compound Name2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1,1,3,3-tetramethylguanidine
PubChem CID111032772
Molecular FormulaC14H22FN3S
Molecular Weight283.42 g/mol
Exact Mass283.15
IUPAC Name2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1,1,3,3-tetramethylguanidine
SMILESCN(C)C(=NCCSCc1ccccc1F)N(C)C
InChIInChI=1S/C14H22FN3S/c1-17(2)14(18(3)4)16-9-10-19-11-12-7-5-6-8-13(12)15/h5-8H,9-11H2,1-4H3
InChIKeyHVFHOJSKVGLBDG-UHFFFAOYSA-N
XLogP2.54
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.54
H-Bond Donors ≤ 50
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-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1,1,3,3-tetramethylguanidine?
The IUPAC name of 2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1,1,3,3-tetramethylguanidine (CID 111032772) is 2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1,1,3,3-tetramethylguanidine.
What is the SMILES notation for 2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1,1,3,3-tetramethylguanidine?
The canonical SMILES for 2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1,1,3,3-tetramethylguanidine is CN(C)C(=NCCSCc1ccccc1F)N(C)C.
What is the InChIKey of 2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1,1,3,3-tetramethylguanidine?
The InChIKey is HVFHOJSKVGLBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3S/c1-17(2)14(18(3)4)16-9-10-19-11-12-7-5-6-8-13(12)15/h5-8H,9-11H2,1-4H3.
What are the key properties of 2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1,1,3,3-tetramethylguanidine?
2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1,1,3,3-tetramethylguanidine has a molecular weight of 283.42 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1,1,3,3-tetramethylguanidine is sourced from PubChem (CID 111032772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).