[(2S)-1-(1-aminoethylideneamino)-1-oxopropan-2-yl] thiocyanate

C6H9N3OS — CID 142354127

IUPAC[(2S)-1-(1-aminoethylideneamino)-1-oxopropan-2-yl] thiocyanate
SMILESC/C(N)=N\C(=O)[C@H](C)SC#N
InChIInChI=1S/C6H9N3OS/c1-4(11-3-7)6(10)9-5(2)8/h4H,1-2H3,(H2,8,9,10)/t4-/m0/s1
InChIKeyCHPLQACPTBWXRY-BYPYZUCNSA-N
MW171.22 g/mol
LogP0.49
Rot. Bonds2

About [(2S)-1-(1-aminoethylideneamino)-1-oxopropan-2-yl] thiocyanate

[(2S)-1-(1-aminoethylideneamino)-1-oxopropan-2-yl] thiocyanate (PubChem CID 142354127) has the molecular formula C6H9N3OS and a molecular weight of 171.22 g/mol. Its IUPAC name is [(2S)-1-(1-aminoethylideneamino)-1-oxopropan-2-yl] thiocyanate.

Molecular Properties

Compound Name[(2S)-1-(1-aminoethylideneamino)-1-oxopropan-2-yl] thiocyanate
PubChem CID142354127
Molecular FormulaC6H9N3OS
Molecular Weight171.22 g/mol
Exact Mass171.05
IUPAC Name[(2S)-1-(1-aminoethylideneamino)-1-oxopropan-2-yl] thiocyanate
SMILESC/C(N)=N\C(=O)[C@H](C)SC#N
InChIInChI=1S/C6H9N3OS/c1-4(11-3-7)6(10)9-5(2)8/h4H,1-2H3,(H2,8,9,10)/t4-/m0/s1
InChIKeyCHPLQACPTBWXRY-BYPYZUCNSA-N
XLogP0.49
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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 [(2S)-1-(1-aminoethylideneamino)-1-oxopropan-2-yl] thiocyanate?
The IUPAC name of [(2S)-1-(1-aminoethylideneamino)-1-oxopropan-2-yl] thiocyanate (CID 142354127) is [(2S)-1-(1-aminoethylideneamino)-1-oxopropan-2-yl] thiocyanate.
What is the SMILES notation for [(2S)-1-(1-aminoethylideneamino)-1-oxopropan-2-yl] thiocyanate?
The canonical SMILES for [(2S)-1-(1-aminoethylideneamino)-1-oxopropan-2-yl] thiocyanate is C/C(N)=N\C(=O)[C@H](C)SC#N.
What is the InChIKey of [(2S)-1-(1-aminoethylideneamino)-1-oxopropan-2-yl] thiocyanate?
The InChIKey is CHPLQACPTBWXRY-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H9N3OS/c1-4(11-3-7)6(10)9-5(2)8/h4H,1-2H3,(H2,8,9,10)/t4-/m0/s1.
What are the key properties of [(2S)-1-(1-aminoethylideneamino)-1-oxopropan-2-yl] thiocyanate?
[(2S)-1-(1-aminoethylideneamino)-1-oxopropan-2-yl] thiocyanate has a molecular weight of 171.22 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1-aminoethylideneamino)-1-oxopropan-2-yl] thiocyanate is sourced from PubChem (CID 142354127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).