ethyl 2-[[4-(cyanoamino)-6-(diethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate

C12H18N6O2S — CID 657945

IUPACethyl 2-[[4-(cyanoamino)-6-(diethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(NC#N)nc(N(CC)CC)n1
InChIInChI=1S/C12H18N6O2S/c1-4-18(5-2)11-15-10(14-8-13)16-12(17-11)21-7-9(19)20-6-3/h4-7H2,1-3H3,(H,14,15,16,17)
InChIKeyJFMIWXKVYAYZST-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.27
Rot. Bonds8

About ethyl 2-[[4-(cyanoamino)-6-(diethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate

ethyl 2-[[4-(cyanoamino)-6-(diethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate (PubChem CID 657945) has the molecular formula C12H18N6O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is ethyl 2-[[4-(cyanoamino)-6-(diethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(cyanoamino)-6-(diethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate
PubChem CID657945
Molecular FormulaC12H18N6O2S
Molecular Weight310.38 g/mol
Exact Mass310.12
IUPAC Nameethyl 2-[[4-(cyanoamino)-6-(diethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(NC#N)nc(N(CC)CC)n1
InChIInChI=1S/C12H18N6O2S/c1-4-18(5-2)11-15-10(14-8-13)16-12(17-11)21-7-9(19)20-6-3/h4-7H2,1-3H3,(H,14,15,16,17)
InChIKeyJFMIWXKVYAYZST-UHFFFAOYSA-N
XLogP1.27
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[[4-(cyanoamino)-6-(diethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(cyanoamino)-6-(diethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-(cyanoamino)-6-(diethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate (CID 657945) is ethyl 2-[[4-(cyanoamino)-6-(diethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-(cyanoamino)-6-(diethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-(cyanoamino)-6-(diethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nc(NC#N)nc(N(CC)CC)n1.
What is the InChIKey of ethyl 2-[[4-(cyanoamino)-6-(diethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate?
The InChIKey is JFMIWXKVYAYZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2S/c1-4-18(5-2)11-15-10(14-8-13)16-12(17-11)21-7-9(19)20-6-3/h4-7H2,1-3H3,(H,14,15,16,17).
What are the key properties of ethyl 2-[[4-(cyanoamino)-6-(diethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate?
ethyl 2-[[4-(cyanoamino)-6-(diethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate has a molecular weight of 310.38 g/mol, XLogP of 1.27, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(cyanoamino)-6-(diethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 657945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).