[amino(methylsulfanyl)methylidene]-[3-(4-fluorophenyl)-3-phenylbutyl]azanium iodide

C18H22FIN2S — CID 19861130

IUPAC[amino(methylsulfanyl)methylidene]-[3-(4-fluorophenyl)-3-phenylbutyl]azanium iodide
SMILESCS/C(N)=[NH+]\CCC(C)(c1ccccc1)c1ccc(F)cc1.[I-]
InChIInChI=1S/C18H21FN2S.HI/c1-18(12-13-21-17(20)22-2,14-6-4-3-5-7-14)15-8-10-16(19)11-9-15;/h3-11H,12-13H2,1-2H3,(H2,20,21);1H
InChIKeyGNTABOCHVRYICM-UHFFFAOYSA-N
MW444.36 g/mol
LogP-0.72
Rot. Bonds5

About [amino(methylsulfanyl)methylidene]-[3-(4-fluorophenyl)-3-phenylbutyl]azanium iodide

[amino(methylsulfanyl)methylidene]-[3-(4-fluorophenyl)-3-phenylbutyl]azanium iodide (PubChem CID 19861130) has the molecular formula C18H22FIN2S and a molecular weight of 444.36 g/mol. Its IUPAC name is [amino(methylsulfanyl)methylidene]-[3-(4-fluorophenyl)-3-phenylbutyl]azanium iodide.

Molecular Properties

Compound Name[amino(methylsulfanyl)methylidene]-[3-(4-fluorophenyl)-3-phenylbutyl]azanium iodide
PubChem CID19861130
Molecular FormulaC18H22FIN2S
Molecular Weight444.36 g/mol
Exact Mass444.05
IUPAC Name[amino(methylsulfanyl)methylidene]-[3-(4-fluorophenyl)-3-phenylbutyl]azanium iodide
SMILESCS/C(N)=[NH+]\CCC(C)(c1ccccc1)c1ccc(F)cc1.[I-]
InChIInChI=1S/C18H21FN2S.HI/c1-18(12-13-21-17(20)22-2,14-6-4-3-5-7-14)15-8-10-16(19)11-9-15;/h3-11H,12-13H2,1-2H3,(H2,20,21);1H
InChIKeyGNTABOCHVRYICM-UHFFFAOYSA-N
XLogP-0.72
TPSA39.99 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 5-0.72
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino(methylsulfanyl)methylidene]-[3-(4-fluorophenyl)-3-phenylbutyl]azanium iodide?
The IUPAC name of [amino(methylsulfanyl)methylidene]-[3-(4-fluorophenyl)-3-phenylbutyl]azanium iodide (CID 19861130) is [amino(methylsulfanyl)methylidene]-[3-(4-fluorophenyl)-3-phenylbutyl]azanium iodide.
What is the SMILES notation for [amino(methylsulfanyl)methylidene]-[3-(4-fluorophenyl)-3-phenylbutyl]azanium iodide?
The canonical SMILES for [amino(methylsulfanyl)methylidene]-[3-(4-fluorophenyl)-3-phenylbutyl]azanium iodide is CS/C(N)=[NH+]\CCC(C)(c1ccccc1)c1ccc(F)cc1.[I-].
What is the InChIKey of [amino(methylsulfanyl)methylidene]-[3-(4-fluorophenyl)-3-phenylbutyl]azanium iodide?
The InChIKey is GNTABOCHVRYICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2S.HI/c1-18(12-13-21-17(20)22-2,14-6-4-3-5-7-14)15-8-10-16(19)11-9-15;/h3-11H,12-13H2,1-2H3,(H2,20,21);1H.
What are the key properties of [amino(methylsulfanyl)methylidene]-[3-(4-fluorophenyl)-3-phenylbutyl]azanium iodide?
[amino(methylsulfanyl)methylidene]-[3-(4-fluorophenyl)-3-phenylbutyl]azanium iodide has a molecular weight of 444.36 g/mol, XLogP of -0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(methylsulfanyl)methylidene]-[3-(4-fluorophenyl)-3-phenylbutyl]azanium iodide is sourced from PubChem (CID 19861130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).