1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine

C15H18FN3S — CID 111233237

IUPAC1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(F)cc1)NCc1sccc1C
InChIInChI=1S/C15H18FN3S/c1-11-7-8-20-14(11)10-19-15(17-2)18-9-12-3-5-13(16)6-4-12/h3-8H,9-10H2,1-2H3,(H2,17,18,19)
InChIKeyAKJXRSGOXRLKAJ-UHFFFAOYSA-N
MW291.40 g/mol
LogP3.06
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine

1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111233237) has the molecular formula C15H18FN3S and a molecular weight of 291.40 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
PubChem CID111233237
Molecular FormulaC15H18FN3S
Molecular Weight291.40 g/mol
Exact Mass291.12
IUPAC Name1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(F)cc1)NCc1sccc1C
InChIInChI=1S/C15H18FN3S/c1-11-7-8-20-14(11)10-19-15(17-2)18-9-12-3-5-13(16)6-4-12/h3-8H,9-10H2,1-2H3,(H2,17,18,19)
InChIKeyAKJXRSGOXRLKAJ-UHFFFAOYSA-N
XLogP3.06
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine (CID 111233237) is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine is C/N=C(/NCc1ccc(F)cc1)NCc1sccc1C.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is AKJXRSGOXRLKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3S/c1-11-7-8-20-14(11)10-19-15(17-2)18-9-12-3-5-13(16)6-4-12/h3-8H,9-10H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 291.40 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111233237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).