[amino(diaminomethylideneazaniumyl)methylidene]-[4-(difluoromethylsulfanyl)phenyl]azanium

C9H13F2N5S+2 — CID 6340085

IUPAC[amino(diaminomethylideneazaniumyl)methylidene]-[4-(difluoromethylsulfanyl)phenyl]azanium
SMILESNC(N)=[NH+]/C(N)=[NH+]/c1ccc(SC(F)F)cc1
InChIInChI=1S/C9H11F2N5S/c10-7(11)17-6-3-1-5(2-4-6)15-9(14)16-8(12)13/h1-4,7H,(H6,12,13,14,15,16)/p+2
InChIKeyNNRYQGAPLRIMKL-UHFFFAOYSA-P
MW261.30 g/mol
LogP-2.62
Rot. Bonds3

About [amino(diaminomethylideneazaniumyl)methylidene]-[4-(difluoromethylsulfanyl)phenyl]azanium

[amino(diaminomethylideneazaniumyl)methylidene]-[4-(difluoromethylsulfanyl)phenyl]azanium (PubChem CID 6340085) has the molecular formula C9H13F2N5S+2 and a molecular weight of 261.30 g/mol. Its IUPAC name is [amino(diaminomethylideneazaniumyl)methylidene]-[4-(difluoromethylsulfanyl)phenyl]azanium.

Molecular Properties

Compound Name[amino(diaminomethylideneazaniumyl)methylidene]-[4-(difluoromethylsulfanyl)phenyl]azanium
PubChem CID6340085
Molecular FormulaC9H13F2N5S+2
Molecular Weight261.30 g/mol
Exact Mass261.08
IUPAC Name[amino(diaminomethylideneazaniumyl)methylidene]-[4-(difluoromethylsulfanyl)phenyl]azanium
SMILESNC(N)=[NH+]/C(N)=[NH+]/c1ccc(SC(F)F)cc1
InChIInChI=1S/C9H11F2N5S/c10-7(11)17-6-3-1-5(2-4-6)15-9(14)16-8(12)13/h1-4,7H,(H6,12,13,14,15,16)/p+2
InChIKeyNNRYQGAPLRIMKL-UHFFFAOYSA-P
XLogP-2.62
TPSA106.00 Ų
H-Bond Donors5
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 5-2.62
H-Bond Donors ≤ 55
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 [amino(diaminomethylideneazaniumyl)methylidene]-[4-(difluoromethylsulfanyl)phenyl]azanium?
The IUPAC name of [amino(diaminomethylideneazaniumyl)methylidene]-[4-(difluoromethylsulfanyl)phenyl]azanium (CID 6340085) is [amino(diaminomethylideneazaniumyl)methylidene]-[4-(difluoromethylsulfanyl)phenyl]azanium.
What is the SMILES notation for [amino(diaminomethylideneazaniumyl)methylidene]-[4-(difluoromethylsulfanyl)phenyl]azanium?
The canonical SMILES for [amino(diaminomethylideneazaniumyl)methylidene]-[4-(difluoromethylsulfanyl)phenyl]azanium is NC(N)=[NH+]/C(N)=[NH+]/c1ccc(SC(F)F)cc1.
What is the InChIKey of [amino(diaminomethylideneazaniumyl)methylidene]-[4-(difluoromethylsulfanyl)phenyl]azanium?
The InChIKey is NNRYQGAPLRIMKL-UHFFFAOYSA-P. The full InChI is InChI=1S/C9H11F2N5S/c10-7(11)17-6-3-1-5(2-4-6)15-9(14)16-8(12)13/h1-4,7H,(H6,12,13,14,15,16)/p+2.
What are the key properties of [amino(diaminomethylideneazaniumyl)methylidene]-[4-(difluoromethylsulfanyl)phenyl]azanium?
[amino(diaminomethylideneazaniumyl)methylidene]-[4-(difluoromethylsulfanyl)phenyl]azanium has a molecular weight of 261.30 g/mol, XLogP of -2.62, 3 rotatable bonds, 5 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(diaminomethylideneazaniumyl)methylidene]-[4-(difluoromethylsulfanyl)phenyl]azanium is sourced from PubChem (CID 6340085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).