2-[[2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)ethylidene]amino]guanidine

C16H17FN4S — CID 146673607

IUPAC2-[[2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)ethylidene]amino]guanidine
SMILESCSc1ccc(C(Cc2ccc(F)cc2)=NN=C(N)N)cc1
InChIInChI=1S/C16H17FN4S/c1-22-14-8-4-12(5-9-14)15(20-21-16(18)19)10-11-2-6-13(17)7-3-11/h2-9H,10H2,1H3,(H4,18,19,21)
InChIKeyXWEHXZFSHTYTGJ-UHFFFAOYSA-N
MW316.41 g/mol
LogP2.77
Rot. Bonds5

About 2-[[2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)ethylidene]amino]guanidine

2-[[2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)ethylidene]amino]guanidine (PubChem CID 146673607) has the molecular formula C16H17FN4S and a molecular weight of 316.41 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)ethylidene]amino]guanidine.

Molecular Properties

Compound Name2-[[2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)ethylidene]amino]guanidine
PubChem CID146673607
Molecular FormulaC16H17FN4S
Molecular Weight316.41 g/mol
Exact Mass316.12
IUPAC Name2-[[2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)ethylidene]amino]guanidine
SMILESCSc1ccc(C(Cc2ccc(F)cc2)=NN=C(N)N)cc1
InChIInChI=1S/C16H17FN4S/c1-22-14-8-4-12(5-9-14)15(20-21-16(18)19)10-11-2-6-13(17)7-3-11/h2-9H,10H2,1H3,(H4,18,19,21)
InChIKeyXWEHXZFSHTYTGJ-UHFFFAOYSA-N
XLogP2.77
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)ethylidene]amino]guanidine?
The IUPAC name of 2-[[2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)ethylidene]amino]guanidine (CID 146673607) is 2-[[2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)ethylidene]amino]guanidine.
What is the SMILES notation for 2-[[2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)ethylidene]amino]guanidine?
The canonical SMILES for 2-[[2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)ethylidene]amino]guanidine is CSc1ccc(C(Cc2ccc(F)cc2)=NN=C(N)N)cc1.
What is the InChIKey of 2-[[2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)ethylidene]amino]guanidine?
The InChIKey is XWEHXZFSHTYTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4S/c1-22-14-8-4-12(5-9-14)15(20-21-16(18)19)10-11-2-6-13(17)7-3-11/h2-9H,10H2,1H3,(H4,18,19,21).
What are the key properties of 2-[[2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)ethylidene]amino]guanidine?
2-[[2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)ethylidene]amino]guanidine has a molecular weight of 316.41 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)ethylidene]amino]guanidine is sourced from PubChem (CID 146673607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).