[2-acetamidoethylsulfanyl(amino)methylidene]azanium iodide

C5H12IN3OS — CID 18529715

IUPAC[2-acetamidoethylsulfanyl(amino)methylidene]azanium iodide
SMILESCC(=O)NCCSC(N)=[NH2+].[I-]
InChIInChI=1S/C5H11N3OS.HI/c1-4(9)8-2-3-10-5(6)7;/h2-3H2,1H3,(H3,6,7)(H,8,9);1H
InChIKeyLBQFFCVNIYCAER-UHFFFAOYSA-N
MW289.14 g/mol
LogP-5.07
Rot. Bonds3

About [2-acetamidoethylsulfanyl(amino)methylidene]azanium iodide

[2-acetamidoethylsulfanyl(amino)methylidene]azanium iodide (PubChem CID 18529715) has the molecular formula C5H12IN3OS and a molecular weight of 289.14 g/mol. Its IUPAC name is [2-acetamidoethylsulfanyl(amino)methylidene]azanium iodide.

Molecular Properties

Compound Name[2-acetamidoethylsulfanyl(amino)methylidene]azanium iodide
PubChem CID18529715
Molecular FormulaC5H12IN3OS
Molecular Weight289.14 g/mol
Exact Mass288.97
IUPAC Name[2-acetamidoethylsulfanyl(amino)methylidene]azanium iodide
SMILESCC(=O)NCCSC(N)=[NH2+].[I-]
InChIInChI=1S/C5H11N3OS.HI/c1-4(9)8-2-3-10-5(6)7;/h2-3H2,1H3,(H3,6,7)(H,8,9);1H
InChIKeyLBQFFCVNIYCAER-UHFFFAOYSA-N
XLogP-5.07
TPSA80.71 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 5-5.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 [2-acetamidoethylsulfanyl(amino)methylidene]azanium iodide?
The IUPAC name of [2-acetamidoethylsulfanyl(amino)methylidene]azanium iodide (CID 18529715) is [2-acetamidoethylsulfanyl(amino)methylidene]azanium iodide.
What is the SMILES notation for [2-acetamidoethylsulfanyl(amino)methylidene]azanium iodide?
The canonical SMILES for [2-acetamidoethylsulfanyl(amino)methylidene]azanium iodide is CC(=O)NCCSC(N)=[NH2+].[I-].
What is the InChIKey of [2-acetamidoethylsulfanyl(amino)methylidene]azanium iodide?
The InChIKey is LBQFFCVNIYCAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3OS.HI/c1-4(9)8-2-3-10-5(6)7;/h2-3H2,1H3,(H3,6,7)(H,8,9);1H.
What are the key properties of [2-acetamidoethylsulfanyl(amino)methylidene]azanium iodide?
[2-acetamidoethylsulfanyl(amino)methylidene]azanium iodide has a molecular weight of 289.14 g/mol, XLogP of -5.07, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetamidoethylsulfanyl(amino)methylidene]azanium iodide is sourced from PubChem (CID 18529715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).