[benzamido(methylsulfanyl)methylidene]-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]azanium iodide

C17H19ClIN3OS2 — CID 20508681

IUPAC[benzamido(methylsulfanyl)methylidene]-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]azanium iodide
SMILESCS/C(NC(=O)c1ccccc1)=[NH+]\CCSCc1ncccc1Cl.[I-]
InChIInChI=1S/C17H18ClN3OS2.HI/c1-23-17(21-16(22)13-6-3-2-4-7-13)20-10-11-24-12-15-14(18)8-5-9-19-15;/h2-9H,10-12H2,1H3,(H,20,21,22);1H
InChIKeyVXJVVEMULGPCJC-UHFFFAOYSA-N
MW507.85 g/mol
LogP-0.80
Rot. Bonds6

About [benzamido(methylsulfanyl)methylidene]-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]azanium iodide

[benzamido(methylsulfanyl)methylidene]-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]azanium iodide (PubChem CID 20508681) has the molecular formula C17H19ClIN3OS2 and a molecular weight of 507.85 g/mol. Its IUPAC name is [benzamido(methylsulfanyl)methylidene]-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]azanium iodide.

Molecular Properties

Compound Name[benzamido(methylsulfanyl)methylidene]-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]azanium iodide
PubChem CID20508681
Molecular FormulaC17H19ClIN3OS2
Molecular Weight507.85 g/mol
Exact Mass506.97
IUPAC Name[benzamido(methylsulfanyl)methylidene]-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]azanium iodide
SMILESCS/C(NC(=O)c1ccccc1)=[NH+]\CCSCc1ncccc1Cl.[I-]
InChIInChI=1S/C17H18ClN3OS2.HI/c1-23-17(21-16(22)13-6-3-2-4-7-13)20-10-11-24-12-15-14(18)8-5-9-19-15;/h2-9H,10-12H2,1H3,(H,20,21,22);1H
InChIKeyVXJVVEMULGPCJC-UHFFFAOYSA-N
XLogP-0.80
TPSA55.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.85
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [benzamido(methylsulfanyl)methylidene]-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]azanium iodide?
The IUPAC name of [benzamido(methylsulfanyl)methylidene]-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]azanium iodide (CID 20508681) is [benzamido(methylsulfanyl)methylidene]-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]azanium iodide.
What is the SMILES notation for [benzamido(methylsulfanyl)methylidene]-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]azanium iodide?
The canonical SMILES for [benzamido(methylsulfanyl)methylidene]-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]azanium iodide is CS/C(NC(=O)c1ccccc1)=[NH+]\CCSCc1ncccc1Cl.[I-].
What is the InChIKey of [benzamido(methylsulfanyl)methylidene]-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]azanium iodide?
The InChIKey is VXJVVEMULGPCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3OS2.HI/c1-23-17(21-16(22)13-6-3-2-4-7-13)20-10-11-24-12-15-14(18)8-5-9-19-15;/h2-9H,10-12H2,1H3,(H,20,21,22);1H.
What are the key properties of [benzamido(methylsulfanyl)methylidene]-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]azanium iodide?
[benzamido(methylsulfanyl)methylidene]-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]azanium iodide has a molecular weight of 507.85 g/mol, XLogP of -0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [benzamido(methylsulfanyl)methylidene]-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]azanium iodide is sourced from PubChem (CID 20508681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).