2-[methyl(2-thiocyanatoethyl)amino]ethyl thiocyanate

C7H11N3S2 — CID 3048513

IUPAC2-[methyl(2-thiocyanatoethyl)amino]ethyl thiocyanate
SMILESCN(CCSC#N)CCSC#N
InChIInChI=1S/C7H11N3S2/c1-10(2-4-11-6-8)3-5-12-7-9/h2-5H2,1H3
InChIKeyGUVRZNZIUUSTKK-UHFFFAOYSA-N
MW201.32 g/mol
LogP1.35
Rot. Bonds6

About 2-[methyl(2-thiocyanatoethyl)amino]ethyl thiocyanate

2-[methyl(2-thiocyanatoethyl)amino]ethyl thiocyanate (PubChem CID 3048513) has the molecular formula C7H11N3S2 and a molecular weight of 201.32 g/mol. Its IUPAC name is 2-[methyl(2-thiocyanatoethyl)amino]ethyl thiocyanate.

Molecular Properties

Compound Name2-[methyl(2-thiocyanatoethyl)amino]ethyl thiocyanate
PubChem CID3048513
Molecular FormulaC7H11N3S2
Molecular Weight201.32 g/mol
Exact Mass201.04
IUPAC Name2-[methyl(2-thiocyanatoethyl)amino]ethyl thiocyanate
SMILESCN(CCSC#N)CCSC#N
InChIInChI=1S/C7H11N3S2/c1-10(2-4-11-6-8)3-5-12-7-9/h2-5H2,1H3
InChIKeyGUVRZNZIUUSTKK-UHFFFAOYSA-N
XLogP1.35
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.32
LogP ≤ 51.35
H-Bond Donors ≤ 50
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-[methyl(2-thiocyanatoethyl)amino]ethyl thiocyanate?
The IUPAC name of 2-[methyl(2-thiocyanatoethyl)amino]ethyl thiocyanate (CID 3048513) is 2-[methyl(2-thiocyanatoethyl)amino]ethyl thiocyanate.
What is the SMILES notation for 2-[methyl(2-thiocyanatoethyl)amino]ethyl thiocyanate?
The canonical SMILES for 2-[methyl(2-thiocyanatoethyl)amino]ethyl thiocyanate is CN(CCSC#N)CCSC#N.
What is the InChIKey of 2-[methyl(2-thiocyanatoethyl)amino]ethyl thiocyanate?
The InChIKey is GUVRZNZIUUSTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3S2/c1-10(2-4-11-6-8)3-5-12-7-9/h2-5H2,1H3.
What are the key properties of 2-[methyl(2-thiocyanatoethyl)amino]ethyl thiocyanate?
2-[methyl(2-thiocyanatoethyl)amino]ethyl thiocyanate has a molecular weight of 201.32 g/mol, XLogP of 1.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2-thiocyanatoethyl)amino]ethyl thiocyanate is sourced from PubChem (CID 3048513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).