2-(2-thiocyanatoethylamino)ethyl thiocyanate

C6H9N3S2 — CID 101168946

IUPAC2-(2-thiocyanatoethylamino)ethyl thiocyanate
SMILESN#CSCCNCCSC#N
InChIInChI=1S/C6H9N3S2/c7-5-10-3-1-9-2-4-11-6-8/h9H,1-4H2
InChIKeyXCCFHDAKUKDLGP-UHFFFAOYSA-N
MW187.29 g/mol
LogP1.00
Rot. Bonds6

About 2-(2-thiocyanatoethylamino)ethyl thiocyanate

2-(2-thiocyanatoethylamino)ethyl thiocyanate (PubChem CID 101168946) has the molecular formula C6H9N3S2 and a molecular weight of 187.29 g/mol. Its IUPAC name is 2-(2-thiocyanatoethylamino)ethyl thiocyanate.

Molecular Properties

Compound Name2-(2-thiocyanatoethylamino)ethyl thiocyanate
PubChem CID101168946
Molecular FormulaC6H9N3S2
Molecular Weight187.29 g/mol
Exact Mass187.02
IUPAC Name2-(2-thiocyanatoethylamino)ethyl thiocyanate
SMILESN#CSCCNCCSC#N
InChIInChI=1S/C6H9N3S2/c7-5-10-3-1-9-2-4-11-6-8/h9H,1-4H2
InChIKeyXCCFHDAKUKDLGP-UHFFFAOYSA-N
XLogP1.00
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-thiocyanatoethylamino)ethyl thiocyanate?
The IUPAC name of 2-(2-thiocyanatoethylamino)ethyl thiocyanate (CID 101168946) is 2-(2-thiocyanatoethylamino)ethyl thiocyanate.
What is the SMILES notation for 2-(2-thiocyanatoethylamino)ethyl thiocyanate?
The canonical SMILES for 2-(2-thiocyanatoethylamino)ethyl thiocyanate is N#CSCCNCCSC#N.
What is the InChIKey of 2-(2-thiocyanatoethylamino)ethyl thiocyanate?
The InChIKey is XCCFHDAKUKDLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3S2/c7-5-10-3-1-9-2-4-11-6-8/h9H,1-4H2.
What are the key properties of 2-(2-thiocyanatoethylamino)ethyl thiocyanate?
2-(2-thiocyanatoethylamino)ethyl thiocyanate has a molecular weight of 187.29 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-thiocyanatoethylamino)ethyl thiocyanate is sourced from PubChem (CID 101168946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).