1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyethyl)-2-methylguanidine

C14H22FN3OS — CID 110941900

IUPAC1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyethyl)-2-methylguanidine
SMILESC/N=C(\NCCOC)NCCSCc1ccccc1F
InChIInChI=1S/C14H22FN3OS/c1-16-14(17-7-9-19-2)18-8-10-20-11-12-5-3-4-6-13(12)15/h3-6H,7-11H2,1-2H3,(H2,16,17,18)
InChIKeyDTYLDVKGUBVSIF-UHFFFAOYSA-N
MW299.42 g/mol
LogP1.87
Rot. Bonds8

About 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyethyl)-2-methylguanidine

1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyethyl)-2-methylguanidine (PubChem CID 110941900) has the molecular formula C14H22FN3OS and a molecular weight of 299.42 g/mol. Its IUPAC name is 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyethyl)-2-methylguanidine
PubChem CID110941900
Molecular FormulaC14H22FN3OS
Molecular Weight299.42 g/mol
Exact Mass299.15
IUPAC Name1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyethyl)-2-methylguanidine
SMILESC/N=C(\NCCOC)NCCSCc1ccccc1F
InChIInChI=1S/C14H22FN3OS/c1-16-14(17-7-9-19-2)18-8-10-20-11-12-5-3-4-6-13(12)15/h3-6H,7-11H2,1-2H3,(H2,16,17,18)
InChIKeyDTYLDVKGUBVSIF-UHFFFAOYSA-N
XLogP1.87
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.87
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-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyethyl)-2-methylguanidine?
The IUPAC name of 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyethyl)-2-methylguanidine (CID 110941900) is 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyethyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyethyl)-2-methylguanidine?
The canonical SMILES for 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyethyl)-2-methylguanidine is C/N=C(\NCCOC)NCCSCc1ccccc1F.
What is the InChIKey of 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyethyl)-2-methylguanidine?
The InChIKey is DTYLDVKGUBVSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3OS/c1-16-14(17-7-9-19-2)18-8-10-20-11-12-5-3-4-6-13(12)15/h3-6H,7-11H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyethyl)-2-methylguanidine?
1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyethyl)-2-methylguanidine has a molecular weight of 299.42 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyethyl)-2-methylguanidine is sourced from PubChem (CID 110941900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).