1-aminopropan-2-ol;2-hydroxypropylazanide;nickel;dithiocyanate

C8H17N4NiO2S2-3 — CID 50934412

IUPAC1-aminopropan-2-ol;2-hydroxypropylazanide;nickel;dithiocyanate
SMILESCC(O)CN.CC(O)C[NH-].N#C[S-].N#C[S-].[Ni]
InChIInChI=1S/C3H9NO.C3H8NO.2CHNS.Ni/c2*1-3(5)2-4;2*2-1-3;/h3,5H,2,4H2,1H3;3-5H,2H2,1H3;2*3H;/q;-1;;;/p-2
InChIKeyIDTMAAMSYAGYQE-UHFFFAOYSA-L
MW324.08 g/mol
LogP-0.23
Rot. Bonds2

About 1-aminopropan-2-ol;2-hydroxypropylazanide;nickel;dithiocyanate

1-aminopropan-2-ol;2-hydroxypropylazanide;nickel;dithiocyanate (PubChem CID 50934412) has the molecular formula C8H17N4NiO2S2-3 and a molecular weight of 324.08 g/mol. Its IUPAC name is 1-aminopropan-2-ol;2-hydroxypropylazanide;nickel;dithiocyanate.

Molecular Properties

Compound Name1-aminopropan-2-ol;2-hydroxypropylazanide;nickel;dithiocyanate
PubChem CID50934412
Molecular FormulaC8H17N4NiO2S2-3
Molecular Weight324.08 g/mol
Exact Mass323.02
IUPAC Name1-aminopropan-2-ol;2-hydroxypropylazanide;nickel;dithiocyanate
SMILESCC(O)CN.CC(O)C[NH-].N#C[S-].N#C[S-].[Ni]
InChIInChI=1S/C3H9NO.C3H8NO.2CHNS.Ni/c2*1-3(5)2-4;2*2-1-3;/h3,5H,2,4H2,1H3;3-5H,2H2,1H3;2*3H;/q;-1;;;/p-2
InChIKeyIDTMAAMSYAGYQE-UHFFFAOYSA-L
XLogP-0.23
TPSA137.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.08
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-aminopropan-2-ol;2-hydroxypropylazanide;nickel;dithiocyanate?
The IUPAC name of 1-aminopropan-2-ol;2-hydroxypropylazanide;nickel;dithiocyanate (CID 50934412) is 1-aminopropan-2-ol;2-hydroxypropylazanide;nickel;dithiocyanate.
What is the SMILES notation for 1-aminopropan-2-ol;2-hydroxypropylazanide;nickel;dithiocyanate?
The canonical SMILES for 1-aminopropan-2-ol;2-hydroxypropylazanide;nickel;dithiocyanate is CC(O)CN.CC(O)C[NH-].N#C[S-].N#C[S-].[Ni].
What is the InChIKey of 1-aminopropan-2-ol;2-hydroxypropylazanide;nickel;dithiocyanate?
The InChIKey is IDTMAAMSYAGYQE-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H9NO.C3H8NO.2CHNS.Ni/c2*1-3(5)2-4;2*2-1-3;/h3,5H,2,4H2,1H3;3-5H,2H2,1H3;2*3H;/q;-1;;;/p-2.
What are the key properties of 1-aminopropan-2-ol;2-hydroxypropylazanide;nickel;dithiocyanate?
1-aminopropan-2-ol;2-hydroxypropylazanide;nickel;dithiocyanate has a molecular weight of 324.08 g/mol, XLogP of -0.23, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopropan-2-ol;2-hydroxypropylazanide;nickel;dithiocyanate is sourced from PubChem (CID 50934412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).