bis(1,3-diaminopropan-2-ol);nickel(2+);dithiocyanate

C8H20N6NiO2S2 — CID 161084268

IUPACbis(1,3-diaminopropan-2-ol);nickel(2+);dithiocyanate
SMILESN#C[S-].N#C[S-].NCC(O)CN.NCC(O)CN.[Ni+2]
InChIInChI=1S/2C3H10N2O.2CHNS.Ni/c2*4-1-3(6)2-5;2*2-1-3;/h2*3,6H,1-2,4-5H2;2*3H;/q;;;;+2/p-2
InChIKeyUGHMPDCRUKZKCC-UHFFFAOYSA-L
MW355.12 g/mol
LogP-3.44
Rot. Bonds4

About bis(1,3-diaminopropan-2-ol);nickel(2+);dithiocyanate

bis(1,3-diaminopropan-2-ol);nickel(2+);dithiocyanate (PubChem CID 161084268) has the molecular formula C8H20N6NiO2S2 and a molecular weight of 355.12 g/mol. Its IUPAC name is bis(1,3-diaminopropan-2-ol);nickel(2+);dithiocyanate.

Molecular Properties

Compound Namebis(1,3-diaminopropan-2-ol);nickel(2+);dithiocyanate
PubChem CID161084268
Molecular FormulaC8H20N6NiO2S2
Molecular Weight355.12 g/mol
Exact Mass354.04
IUPAC Namebis(1,3-diaminopropan-2-ol);nickel(2+);dithiocyanate
SMILESN#C[S-].N#C[S-].NCC(O)CN.NCC(O)CN.[Ni+2]
InChIInChI=1S/2C3H10N2O.2CHNS.Ni/c2*4-1-3(6)2-5;2*2-1-3;/h2*3,6H,1-2,4-5H2;2*3H;/q;;;;+2/p-2
InChIKeyUGHMPDCRUKZKCC-UHFFFAOYSA-L
XLogP-3.44
TPSA192.12 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.12
LogP ≤ 5-3.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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CID 175729762
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CID 173080490
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bis(ethane-1,2-diamine);iron(2+);mercury(2+);tetrathiocyanate
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1-aminopent-4-yn-2-ol;hydrochloride
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CID 88895259
(2S)-1-amino-5-[[(2S,4R)-5-amino-2,4-dihydroxypentyl]amino]pentane-2,4-diol
CID 88895260
acetic acid;1,3-diaminopropan-2-ol;ethane-1,2-diamine
CID 160667844
(2R)-1-aminohex-5-yn-2-ol
CID 97030752
1-amino-3-(3-amino-2-hydroxypropoxy)propan-2-ol
CID 15323033
1,24-diaminotetracosane-2,23-diol
CID 175286632

Frequently Asked Questions

What is the IUPAC name of bis(1,3-diaminopropan-2-ol);nickel(2+);dithiocyanate?
The IUPAC name of bis(1,3-diaminopropan-2-ol);nickel(2+);dithiocyanate (CID 161084268) is bis(1,3-diaminopropan-2-ol);nickel(2+);dithiocyanate.
What is the SMILES notation for bis(1,3-diaminopropan-2-ol);nickel(2+);dithiocyanate?
The canonical SMILES for bis(1,3-diaminopropan-2-ol);nickel(2+);dithiocyanate is N#C[S-].N#C[S-].NCC(O)CN.NCC(O)CN.[Ni+2].
What is the InChIKey of bis(1,3-diaminopropan-2-ol);nickel(2+);dithiocyanate?
The InChIKey is UGHMPDCRUKZKCC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C3H10N2O.2CHNS.Ni/c2*4-1-3(6)2-5;2*2-1-3;/h2*3,6H,1-2,4-5H2;2*3H;/q;;;;+2/p-2.
What are the key properties of bis(1,3-diaminopropan-2-ol);nickel(2+);dithiocyanate?
bis(1,3-diaminopropan-2-ol);nickel(2+);dithiocyanate has a molecular weight of 355.12 g/mol, XLogP of -3.44, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-diaminopropan-2-ol);nickel(2+);dithiocyanate is sourced from PubChem (CID 161084268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).