1-(diaminomethylidene)-2-(4,6-dibromo-2-fluoro-3-methylphenyl)guanidine

C9H10Br2FN5 — CID 168605688

IUPAC1-(diaminomethylidene)-2-(4,6-dibromo-2-fluoro-3-methylphenyl)guanidine
SMILESCc1c(Br)cc(Br)c(/N=C(/N)N=C(N)N)c1F
InChIInChI=1S/C9H10Br2FN5/c1-3-4(10)2-5(11)7(6(3)12)16-9(15)17-8(13)14/h2H,1H3,(H6,13,14,15,16,17)
InChIKeyPLUFWWSTGZAUPL-UHFFFAOYSA-N
MW367.02 g/mol
LogP1.88
Rot. Bonds1

About 1-(diaminomethylidene)-2-(4,6-dibromo-2-fluoro-3-methylphenyl)guanidine

1-(diaminomethylidene)-2-(4,6-dibromo-2-fluoro-3-methylphenyl)guanidine (PubChem CID 168605688) has the molecular formula C9H10Br2FN5 and a molecular weight of 367.02 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-(4,6-dibromo-2-fluoro-3-methylphenyl)guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-(4,6-dibromo-2-fluoro-3-methylphenyl)guanidine
PubChem CID168605688
Molecular FormulaC9H10Br2FN5
Molecular Weight367.02 g/mol
Exact Mass364.93
IUPAC Name1-(diaminomethylidene)-2-(4,6-dibromo-2-fluoro-3-methylphenyl)guanidine
SMILESCc1c(Br)cc(Br)c(/N=C(/N)N=C(N)N)c1F
InChIInChI=1S/C9H10Br2FN5/c1-3-4(10)2-5(11)7(6(3)12)16-9(15)17-8(13)14/h2H,1H3,(H6,13,14,15,16,17)
InChIKeyPLUFWWSTGZAUPL-UHFFFAOYSA-N
XLogP1.88
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.02
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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-(4,6-dibromo-2-fluoro-3-methylphenyl)guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-(4,6-dibromo-2-fluoro-3-methylphenyl)guanidine (CID 168605688) is 1-(diaminomethylidene)-2-(4,6-dibromo-2-fluoro-3-methylphenyl)guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-(4,6-dibromo-2-fluoro-3-methylphenyl)guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-(4,6-dibromo-2-fluoro-3-methylphenyl)guanidine is Cc1c(Br)cc(Br)c(/N=C(/N)N=C(N)N)c1F.
What is the InChIKey of 1-(diaminomethylidene)-2-(4,6-dibromo-2-fluoro-3-methylphenyl)guanidine?
The InChIKey is PLUFWWSTGZAUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br2FN5/c1-3-4(10)2-5(11)7(6(3)12)16-9(15)17-8(13)14/h2H,1H3,(H6,13,14,15,16,17).
What are the key properties of 1-(diaminomethylidene)-2-(4,6-dibromo-2-fluoro-3-methylphenyl)guanidine?
1-(diaminomethylidene)-2-(4,6-dibromo-2-fluoro-3-methylphenyl)guanidine has a molecular weight of 367.02 g/mol, XLogP of 1.88, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-(4,6-dibromo-2-fluoro-3-methylphenyl)guanidine is sourced from PubChem (CID 168605688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).