ethyl 2-[[5-(butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C11H18N4O3S2 — CID 3784897

IUPACethyl 2-[[5-(butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCCCNC(=O)Nc1nnc(SCC(=O)OCC)s1
InChIInChI=1S/C11H18N4O3S2/c1-3-5-6-12-9(17)13-10-14-15-11(20-10)19-7-8(16)18-4-2/h3-7H2,1-2H3,(H2,12,13,14,17)
InChIKeyWFTXOCGOMHNWKU-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.11
Rot. Bonds8

About ethyl 2-[[5-(butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-(butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 3784897) has the molecular formula C11H18N4O3S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is ethyl 2-[[5-(butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID3784897
Molecular FormulaC11H18N4O3S2
Molecular Weight318.42 g/mol
Exact Mass318.08
IUPAC Nameethyl 2-[[5-(butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCCCNC(=O)Nc1nnc(SCC(=O)OCC)s1
InChIInChI=1S/C11H18N4O3S2/c1-3-5-6-12-9(17)13-10-14-15-11(20-10)19-7-8(16)18-4-2/h3-7H2,1-2H3,(H2,12,13,14,17)
InChIKeyWFTXOCGOMHNWKU-UHFFFAOYSA-N
XLogP2.11
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-[(5-{[(isopropylamino)carbonyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 3850208
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-butylacetamide
CID 1863801
Ethyl 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7385388
Ethyl 2-(2-((5-(3-(tert-butyl)ureido)-1,3,4-thiadiazol-2-yl)thio)acetamido)acetate
CID 16806028
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 45100044
Ethyl 2-[(5-{[(cyclohexylamino)carbonyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 3825394
Ethyl 2-[[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 39123117
Propan-2-yl 2-[[5-(methylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 54338590
[5-(3,3-Dicyclopentyl-ureido)-[1,3,4]thiadiazol-2-ylsulfanyl]-acetic acid ethyl ester
CID 66871985
2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 4819426
1-Cyclohexyl-3-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
CID 7587167
1-Cyclohexyl-3-[5-(2-ethoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
CID 7587168

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-(butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 3784897) is ethyl 2-[[5-(butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-(butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-(butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCCCNC(=O)Nc1nnc(SCC(=O)OCC)s1.
What is the InChIKey of ethyl 2-[[5-(butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is WFTXOCGOMHNWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3S2/c1-3-5-6-12-9(17)13-10-14-15-11(20-10)19-7-8(16)18-4-2/h3-7H2,1-2H3,(H2,12,13,14,17).
What are the key properties of ethyl 2-[[5-(butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-(butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 318.42 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 3784897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).