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

C10H16N4O3S2 — CID 3850208

IUPACethyl 2-[[5-(propan-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)NC(C)C)s1
InChIInChI=1S/C10H16N4O3S2/c1-4-17-7(15)5-18-10-14-13-9(19-10)12-8(16)11-6(2)3/h6H,4-5H2,1-3H3,(H2,11,12,13,16)
InChIKeyDKNKNJDZKSFEPX-UHFFFAOYSA-N
MW304.40 g/mol
LogP1.72
Rot. Bonds6

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

ethyl 2-[[5-(propan-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 3850208) has the molecular formula C10H16N4O3S2 and a molecular weight of 304.40 g/mol. Its IUPAC name is ethyl 2-[[5-(propan-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(propan-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID3850208
Molecular FormulaC10H16N4O3S2
Molecular Weight304.40 g/mol
Exact Mass304.07
IUPAC Nameethyl 2-[[5-(propan-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)NC(C)C)s1
InChIInChI=1S/C10H16N4O3S2/c1-4-17-7(15)5-18-10-14-13-9(19-10)12-8(16)11-6(2)3/h6H,4-5H2,1-3H3,(H2,11,12,13,16)
InChIKeyDKNKNJDZKSFEPX-UHFFFAOYSA-N
XLogP1.72
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[[5-(propan-2-ylcarbamoylamino)-1,3,4-thiadiazol-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

Related Compounds

Ethyl 2-[(5-{[(butylamino)carbonyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 3784897
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
Ethyl 2-[(5-{[(cyclohexylamino)carbonyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 3825394
2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 16390992
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-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2501527
2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 2501731
2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 4819738
2-((5-(3-(tert-butyl)ureido)-1,3,4-thiadiazol-2-yl)thio)-N-isopropylacetamide
CID 7385394
1-Cyclohexyl-3-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
CID 7587167

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(propan-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-(propan-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 3850208) is ethyl 2-[[5-(propan-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-(propan-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-(propan-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)NC(C)C)s1.
What is the InChIKey of ethyl 2-[[5-(propan-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is DKNKNJDZKSFEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3S2/c1-4-17-7(15)5-18-10-14-13-9(19-10)12-8(16)11-6(2)3/h6H,4-5H2,1-3H3,(H2,11,12,13,16).
What are the key properties of ethyl 2-[[5-(propan-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-(propan-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 304.40 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(propan-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 3850208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).