[amino-[(2-chloro-6-fluorophenyl)methylsulfanyl]methylidene]azanium

C8H9ClFN2S+ — CID 3287182

IUPAC[amino-[(2-chloro-6-fluorophenyl)methylsulfanyl]methylidene]azanium
SMILESNC(=[NH2+])SCc1c(F)cccc1Cl
InChIInChI=1S/C8H8ClFN2S/c9-6-2-1-3-7(10)5(6)4-13-8(11)12/h1-3H,4H2,(H3,11,12)/p+1
InChIKeyAJLZWUZGPRPJLO-UHFFFAOYSA-O
MW219.69 g/mol
LogP0.79
Rot. Bonds2

About [amino-[(2-chloro-6-fluorophenyl)methylsulfanyl]methylidene]azanium

[amino-[(2-chloro-6-fluorophenyl)methylsulfanyl]methylidene]azanium (PubChem CID 3287182) has the molecular formula C8H9ClFN2S+ and a molecular weight of 219.69 g/mol. Its IUPAC name is [amino-[(2-chloro-6-fluorophenyl)methylsulfanyl]methylidene]azanium.

Molecular Properties

Compound Name[amino-[(2-chloro-6-fluorophenyl)methylsulfanyl]methylidene]azanium
PubChem CID3287182
Molecular FormulaC8H9ClFN2S+
Molecular Weight219.69 g/mol
Exact Mass219.02
IUPAC Name[amino-[(2-chloro-6-fluorophenyl)methylsulfanyl]methylidene]azanium
SMILESNC(=[NH2+])SCc1c(F)cccc1Cl
InChIInChI=1S/C8H8ClFN2S/c9-6-2-1-3-7(10)5(6)4-13-8(11)12/h1-3H,4H2,(H3,11,12)/p+1
InChIKeyAJLZWUZGPRPJLO-UHFFFAOYSA-O
XLogP0.79
TPSA51.61 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.69
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [amino-[(2-chloro-6-fluorophenyl)methylsulfanyl]methylidene]azanium 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 [amino-[(2-chloro-6-fluorophenyl)methylsulfanyl]methylidene]azanium?
The IUPAC name of [amino-[(2-chloro-6-fluorophenyl)methylsulfanyl]methylidene]azanium (CID 3287182) is [amino-[(2-chloro-6-fluorophenyl)methylsulfanyl]methylidene]azanium.
What is the SMILES notation for [amino-[(2-chloro-6-fluorophenyl)methylsulfanyl]methylidene]azanium?
The canonical SMILES for [amino-[(2-chloro-6-fluorophenyl)methylsulfanyl]methylidene]azanium is NC(=[NH2+])SCc1c(F)cccc1Cl.
What is the InChIKey of [amino-[(2-chloro-6-fluorophenyl)methylsulfanyl]methylidene]azanium?
The InChIKey is AJLZWUZGPRPJLO-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H8ClFN2S/c9-6-2-1-3-7(10)5(6)4-13-8(11)12/h1-3H,4H2,(H3,11,12)/p+1.
What are the key properties of [amino-[(2-chloro-6-fluorophenyl)methylsulfanyl]methylidene]azanium?
[amino-[(2-chloro-6-fluorophenyl)methylsulfanyl]methylidene]azanium has a molecular weight of 219.69 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[(2-chloro-6-fluorophenyl)methylsulfanyl]methylidene]azanium is sourced from PubChem (CID 3287182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).