[amino-[2-(methylcarbamoyloxy)ethylsulfanyl]methylidene]azanium chloride

C5H12ClN3O2S — CID 51063355

IUPAC[amino-[2-(methylcarbamoyloxy)ethylsulfanyl]methylidene]azanium chloride
SMILESCNC(=O)OCCSC(N)=[NH2+].[Cl-]
InChIInChI=1S/C5H11N3O2S.ClH/c1-8-5(9)10-2-3-11-4(6)7;/h2-3H2,1H3,(H3,6,7)(H,8,9);1H
InChIKeyAEBQHLHMXBXLEC-UHFFFAOYSA-N
MW213.69 g/mol
LogP-4.85
Rot. Bonds3

About [amino-[2-(methylcarbamoyloxy)ethylsulfanyl]methylidene]azanium chloride

[amino-[2-(methylcarbamoyloxy)ethylsulfanyl]methylidene]azanium chloride (PubChem CID 51063355) has the molecular formula C5H12ClN3O2S and a molecular weight of 213.69 g/mol. Its IUPAC name is [amino-[2-(methylcarbamoyloxy)ethylsulfanyl]methylidene]azanium chloride.

Molecular Properties

Compound Name[amino-[2-(methylcarbamoyloxy)ethylsulfanyl]methylidene]azanium chloride
PubChem CID51063355
Molecular FormulaC5H12ClN3O2S
Molecular Weight213.69 g/mol
Exact Mass213.03
IUPAC Name[amino-[2-(methylcarbamoyloxy)ethylsulfanyl]methylidene]azanium chloride
SMILESCNC(=O)OCCSC(N)=[NH2+].[Cl-]
InChIInChI=1S/C5H11N3O2S.ClH/c1-8-5(9)10-2-3-11-4(6)7;/h2-3H2,1H3,(H3,6,7)(H,8,9);1H
InChIKeyAEBQHLHMXBXLEC-UHFFFAOYSA-N
XLogP-4.85
TPSA89.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.69
LogP ≤ 5-4.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of [amino-[2-(methylcarbamoyloxy)ethylsulfanyl]methylidene]azanium chloride?
The IUPAC name of [amino-[2-(methylcarbamoyloxy)ethylsulfanyl]methylidene]azanium chloride (CID 51063355) is [amino-[2-(methylcarbamoyloxy)ethylsulfanyl]methylidene]azanium chloride.
What is the SMILES notation for [amino-[2-(methylcarbamoyloxy)ethylsulfanyl]methylidene]azanium chloride?
The canonical SMILES for [amino-[2-(methylcarbamoyloxy)ethylsulfanyl]methylidene]azanium chloride is CNC(=O)OCCSC(N)=[NH2+].[Cl-].
What is the InChIKey of [amino-[2-(methylcarbamoyloxy)ethylsulfanyl]methylidene]azanium chloride?
The InChIKey is AEBQHLHMXBXLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3O2S.ClH/c1-8-5(9)10-2-3-11-4(6)7;/h2-3H2,1H3,(H3,6,7)(H,8,9);1H.
What are the key properties of [amino-[2-(methylcarbamoyloxy)ethylsulfanyl]methylidene]azanium chloride?
[amino-[2-(methylcarbamoyloxy)ethylsulfanyl]methylidene]azanium chloride has a molecular weight of 213.69 g/mol, XLogP of -4.85, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[2-(methylcarbamoyloxy)ethylsulfanyl]methylidene]azanium chloride is sourced from PubChem (CID 51063355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).