ethyl 2-(cyanoamino)-4,5-dihydro-1,3-thiazole-4-carboxylate

C7H9N3O2S — CID 580908

IUPACethyl 2-(cyanoamino)-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)C1CSC(NC#N)=N1
InChIInChI=1S/C7H9N3O2S/c1-2-12-6(11)5-3-13-7(10-5)9-4-8/h5H,2-3H2,1H3,(H,9,10)
InChIKeyDRUHETPHWSXYAX-UHFFFAOYSA-N
MW199.23 g/mol
LogP0.09
Rot. Bonds2

About ethyl 2-(cyanoamino)-4,5-dihydro-1,3-thiazole-4-carboxylate

ethyl 2-(cyanoamino)-4,5-dihydro-1,3-thiazole-4-carboxylate (PubChem CID 580908) has the molecular formula C7H9N3O2S and a molecular weight of 199.23 g/mol. Its IUPAC name is ethyl 2-(cyanoamino)-4,5-dihydro-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(cyanoamino)-4,5-dihydro-1,3-thiazole-4-carboxylate
PubChem CID580908
Molecular FormulaC7H9N3O2S
Molecular Weight199.23 g/mol
Exact Mass199.04
IUPAC Nameethyl 2-(cyanoamino)-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)C1CSC(NC#N)=N1
InChIInChI=1S/C7H9N3O2S/c1-2-12-6(11)5-3-13-7(10-5)9-4-8/h5H,2-3H2,1H3,(H,9,10)
InChIKeyDRUHETPHWSXYAX-UHFFFAOYSA-N
XLogP0.09
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyanoamino)-4,5-dihydro-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(cyanoamino)-4,5-dihydro-1,3-thiazole-4-carboxylate (CID 580908) is ethyl 2-(cyanoamino)-4,5-dihydro-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(cyanoamino)-4,5-dihydro-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(cyanoamino)-4,5-dihydro-1,3-thiazole-4-carboxylate is CCOC(=O)C1CSC(NC#N)=N1.
What is the InChIKey of ethyl 2-(cyanoamino)-4,5-dihydro-1,3-thiazole-4-carboxylate?
The InChIKey is DRUHETPHWSXYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2S/c1-2-12-6(11)5-3-13-7(10-5)9-4-8/h5H,2-3H2,1H3,(H,9,10).
What are the key properties of ethyl 2-(cyanoamino)-4,5-dihydro-1,3-thiazole-4-carboxylate?
ethyl 2-(cyanoamino)-4,5-dihydro-1,3-thiazole-4-carboxylate has a molecular weight of 199.23 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyanoamino)-4,5-dihydro-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 580908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).