[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-fluorophenyl]boronic acid

C9H9BFN3O2S — CID 169363934

IUPAC[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-fluorophenyl]boronic acid
SMILESCS/C(=N\c1ccc(F)cc1B(O)O)NC#N
InChIInChI=1S/C9H9BFN3O2S/c1-17-9(13-5-12)14-8-3-2-6(11)4-7(8)10(15)16/h2-4,15-16H,1H3,(H,13,14)
InChIKeyNXPUIIZLLLPAQC-UHFFFAOYSA-N
MW253.07 g/mol
LogP-0.07
Rot. Bonds2

About [2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-fluorophenyl]boronic acid

[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-fluorophenyl]boronic acid (PubChem CID 169363934) has the molecular formula C9H9BFN3O2S and a molecular weight of 253.07 g/mol. Its IUPAC name is [2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-fluorophenyl]boronic acid
PubChem CID169363934
Molecular FormulaC9H9BFN3O2S
Molecular Weight253.07 g/mol
Exact Mass253.05
IUPAC Name[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-fluorophenyl]boronic acid
SMILESCS/C(=N\c1ccc(F)cc1B(O)O)NC#N
InChIInChI=1S/C9H9BFN3O2S/c1-17-9(13-5-12)14-8-3-2-6(11)4-7(8)10(15)16/h2-4,15-16H,1H3,(H,13,14)
InChIKeyNXPUIIZLLLPAQC-UHFFFAOYSA-N
XLogP-0.07
TPSA88.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.07
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-fluorophenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-fluorophenyl]boronic acid?
The IUPAC name of [2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-fluorophenyl]boronic acid (CID 169363934) is [2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-fluorophenyl]boronic acid.
What is the SMILES notation for [2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-fluorophenyl]boronic acid?
The canonical SMILES for [2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-fluorophenyl]boronic acid is CS/C(=N\c1ccc(F)cc1B(O)O)NC#N.
What is the InChIKey of [2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-fluorophenyl]boronic acid?
The InChIKey is NXPUIIZLLLPAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BFN3O2S/c1-17-9(13-5-12)14-8-3-2-6(11)4-7(8)10(15)16/h2-4,15-16H,1H3,(H,13,14).
What are the key properties of [2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-fluorophenyl]boronic acid?
[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-fluorophenyl]boronic acid has a molecular weight of 253.07 g/mol, XLogP of -0.07, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-fluorophenyl]boronic acid is sourced from PubChem (CID 169363934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).