1-(diaminomethylidene)-2-[4-(4-fluorophenyl)sulfanylphenyl]guanidine

C14H14FN5S — CID 168606032

IUPAC1-(diaminomethylidene)-2-[4-(4-fluorophenyl)sulfanylphenyl]guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(Sc2ccc(F)cc2)cc1
InChIInChI=1S/C14H14FN5S/c15-9-1-5-11(6-2-9)21-12-7-3-10(4-8-12)19-14(18)20-13(16)17/h1-8H,(H6,16,17,18,19,20)
InChIKeyIAFBKTUHQZOYFY-UHFFFAOYSA-N
MW303.37 g/mol
LogP2.20
Rot. Bonds3

About 1-(diaminomethylidene)-2-[4-(4-fluorophenyl)sulfanylphenyl]guanidine

1-(diaminomethylidene)-2-[4-(4-fluorophenyl)sulfanylphenyl]guanidine (PubChem CID 168606032) has the molecular formula C14H14FN5S and a molecular weight of 303.37 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[4-(4-fluorophenyl)sulfanylphenyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[4-(4-fluorophenyl)sulfanylphenyl]guanidine
PubChem CID168606032
Molecular FormulaC14H14FN5S
Molecular Weight303.37 g/mol
Exact Mass303.10
IUPAC Name1-(diaminomethylidene)-2-[4-(4-fluorophenyl)sulfanylphenyl]guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(Sc2ccc(F)cc2)cc1
InChIInChI=1S/C14H14FN5S/c15-9-1-5-11(6-2-9)21-12-7-3-10(4-8-12)19-14(18)20-13(16)17/h1-8H,(H6,16,17,18,19,20)
InChIKeyIAFBKTUHQZOYFY-UHFFFAOYSA-N
XLogP2.20
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 52.20
H-Bond Donors ≤ 53
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-(diaminomethylidene)-2-[4-(4-fluorophenyl)sulfanylphenyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[4-(4-fluorophenyl)sulfanylphenyl]guanidine (CID 168606032) is 1-(diaminomethylidene)-2-[4-(4-fluorophenyl)sulfanylphenyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[4-(4-fluorophenyl)sulfanylphenyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[4-(4-fluorophenyl)sulfanylphenyl]guanidine is NC(N)=N/C(N)=N/c1ccc(Sc2ccc(F)cc2)cc1.
What is the InChIKey of 1-(diaminomethylidene)-2-[4-(4-fluorophenyl)sulfanylphenyl]guanidine?
The InChIKey is IAFBKTUHQZOYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5S/c15-9-1-5-11(6-2-9)21-12-7-3-10(4-8-12)19-14(18)20-13(16)17/h1-8H,(H6,16,17,18,19,20).
What are the key properties of 1-(diaminomethylidene)-2-[4-(4-fluorophenyl)sulfanylphenyl]guanidine?
1-(diaminomethylidene)-2-[4-(4-fluorophenyl)sulfanylphenyl]guanidine has a molecular weight of 303.37 g/mol, XLogP of 2.20, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[4-(4-fluorophenyl)sulfanylphenyl]guanidine is sourced from PubChem (CID 168606032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).