2-azaniumylethylazanium;chloride;isothiocyanate

C3H10ClN3S — CID 139085470

IUPAC2-azaniumylethylazanium;chloride;isothiocyanate
SMILES[Cl-].[N-]=C=S.[NH3+]CC[NH3+]
InChIInChI=1S/C2H8N2.CNS.ClH/c3-1-2-4;2-1-3;/h1-4H2;;1H/q;-1;/p+1
InChIKeyLTWIKQIWBLVRSC-UHFFFAOYSA-O
MW155.65 g/mol
LogP-4.87
Rot. Bonds1

About 2-azaniumylethylazanium;chloride;isothiocyanate

2-azaniumylethylazanium;chloride;isothiocyanate (PubChem CID 139085470) has the molecular formula C3H10ClN3S and a molecular weight of 155.65 g/mol. Its IUPAC name is 2-azaniumylethylazanium;chloride;isothiocyanate.

Molecular Properties

Compound Name2-azaniumylethylazanium;chloride;isothiocyanate
PubChem CID139085470
Molecular FormulaC3H10ClN3S
Molecular Weight155.65 g/mol
Exact Mass155.03
IUPAC Name2-azaniumylethylazanium;chloride;isothiocyanate
SMILES[Cl-].[N-]=C=S.[NH3+]CC[NH3+]
InChIInChI=1S/C2H8N2.CNS.ClH/c3-1-2-4;2-1-3;/h1-4H2;;1H/q;-1;/p+1
InChIKeyLTWIKQIWBLVRSC-UHFFFAOYSA-O
XLogP-4.87
TPSA77.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.65
LogP ≤ 5-4.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-azaniumylethylazanium;chloride;isothiocyanate?
The IUPAC name of 2-azaniumylethylazanium;chloride;isothiocyanate (CID 139085470) is 2-azaniumylethylazanium;chloride;isothiocyanate.
What is the SMILES notation for 2-azaniumylethylazanium;chloride;isothiocyanate?
The canonical SMILES for 2-azaniumylethylazanium;chloride;isothiocyanate is [Cl-].[N-]=C=S.[NH3+]CC[NH3+].
What is the InChIKey of 2-azaniumylethylazanium;chloride;isothiocyanate?
The InChIKey is LTWIKQIWBLVRSC-UHFFFAOYSA-O. The full InChI is InChI=1S/C2H8N2.CNS.ClH/c3-1-2-4;2-1-3;/h1-4H2;;1H/q;-1;/p+1.
What are the key properties of 2-azaniumylethylazanium;chloride;isothiocyanate?
2-azaniumylethylazanium;chloride;isothiocyanate has a molecular weight of 155.65 g/mol, XLogP of -4.87, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumylethylazanium;chloride;isothiocyanate is sourced from PubChem (CID 139085470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).