1-(2-methoxyethyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea

C9H16N4O2S2 — CID 43990860

IUPAC1-(2-methoxyethyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESCOCCNC(=O)Nc1nnc(SC(C)C)s1
InChIInChI=1S/C9H16N4O2S2/c1-6(2)16-9-13-12-8(17-9)11-7(14)10-4-5-15-3/h6H,4-5H2,1-3H3,(H2,10,11,12,14)
InChIKeyBKBIFYMLEDKUOH-UHFFFAOYSA-N
MW276.39 g/mol
LogP1.81
Rot. Bonds6

About 1-(2-methoxyethyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea

1-(2-methoxyethyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 43990860) has the molecular formula C9H16N4O2S2 and a molecular weight of 276.39 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID43990860
Molecular FormulaC9H16N4O2S2
Molecular Weight276.39 g/mol
Exact Mass276.07
IUPAC Name1-(2-methoxyethyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESCOCCNC(=O)Nc1nnc(SC(C)C)s1
InChIInChI=1S/C9H16N4O2S2/c1-6(2)16-9-13-12-8(17-9)11-7(14)10-4-5-15-3/h6H,4-5H2,1-3H3,(H2,10,11,12,14)
InChIKeyBKBIFYMLEDKUOH-UHFFFAOYSA-N
XLogP1.81
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.39
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-(2-methoxyethyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea (CID 43990860) is 1-(2-methoxyethyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-(2-methoxyethyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea is COCCNC(=O)Nc1nnc(SC(C)C)s1.
What is the InChIKey of 1-(2-methoxyethyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is BKBIFYMLEDKUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2S2/c1-6(2)16-9-13-12-8(17-9)11-7(14)10-4-5-15-3/h6H,4-5H2,1-3H3,(H2,10,11,12,14).
What are the key properties of 1-(2-methoxyethyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
1-(2-methoxyethyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 276.39 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 43990860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).