1-[2-(4-fluorophenyl)sulfanylethyl]-2,3-dimethylguanidine

C11H16FN3S — CID 111122337

IUPAC1-[2-(4-fluorophenyl)sulfanylethyl]-2,3-dimethylguanidine
SMILESC/N=C(\NC)NCCSc1ccc(F)cc1
InChIInChI=1S/C11H16FN3S/c1-13-11(14-2)15-7-8-16-10-5-3-9(12)4-6-10/h3-6H,7-8H2,1-2H3,(H2,13,14,15)
InChIKeyZCVMEODJTCLQRO-UHFFFAOYSA-N
MW241.34 g/mol
LogP1.71
Rot. Bonds4

About 1-[2-(4-fluorophenyl)sulfanylethyl]-2,3-dimethylguanidine

1-[2-(4-fluorophenyl)sulfanylethyl]-2,3-dimethylguanidine (PubChem CID 111122337) has the molecular formula C11H16FN3S and a molecular weight of 241.34 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)sulfanylethyl]-2,3-dimethylguanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)sulfanylethyl]-2,3-dimethylguanidine
PubChem CID111122337
Molecular FormulaC11H16FN3S
Molecular Weight241.34 g/mol
Exact Mass241.10
IUPAC Name1-[2-(4-fluorophenyl)sulfanylethyl]-2,3-dimethylguanidine
SMILESC/N=C(\NC)NCCSc1ccc(F)cc1
InChIInChI=1S/C11H16FN3S/c1-13-11(14-2)15-7-8-16-10-5-3-9(12)4-6-10/h3-6H,7-8H2,1-2H3,(H2,13,14,15)
InChIKeyZCVMEODJTCLQRO-UHFFFAOYSA-N
XLogP1.71
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 51.71
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 1-[2-(4-fluorophenyl)sulfanylethyl]-2,3-dimethylguanidine?
The IUPAC name of 1-[2-(4-fluorophenyl)sulfanylethyl]-2,3-dimethylguanidine (CID 111122337) is 1-[2-(4-fluorophenyl)sulfanylethyl]-2,3-dimethylguanidine.
What is the SMILES notation for 1-[2-(4-fluorophenyl)sulfanylethyl]-2,3-dimethylguanidine?
The canonical SMILES for 1-[2-(4-fluorophenyl)sulfanylethyl]-2,3-dimethylguanidine is C/N=C(\NC)NCCSc1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)sulfanylethyl]-2,3-dimethylguanidine?
The InChIKey is ZCVMEODJTCLQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3S/c1-13-11(14-2)15-7-8-16-10-5-3-9(12)4-6-10/h3-6H,7-8H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-[2-(4-fluorophenyl)sulfanylethyl]-2,3-dimethylguanidine?
1-[2-(4-fluorophenyl)sulfanylethyl]-2,3-dimethylguanidine has a molecular weight of 241.34 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)sulfanylethyl]-2,3-dimethylguanidine is sourced from PubChem (CID 111122337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).