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

C7H12N4O2S2 — CID 43990859

IUPAC1-(2-methoxyethyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESCOCCNC(=O)Nc1nnc(SC)s1
InChIInChI=1S/C7H12N4O2S2/c1-13-4-3-8-5(12)9-6-10-11-7(14-2)15-6/h3-4H2,1-2H3,(H2,8,9,10,12)
InChIKeyACMVXOKQSJCNLL-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.03
Rot. Bonds5

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

1-(2-methoxyethyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 43990859) has the molecular formula C7H12N4O2S2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID43990859
Molecular FormulaC7H12N4O2S2
Molecular Weight248.33 g/mol
Exact Mass248.04
IUPAC Name1-(2-methoxyethyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESCOCCNC(=O)Nc1nnc(SC)s1
InChIInChI=1S/C7H12N4O2S2/c1-13-4-3-8-5(12)9-6-10-11-7(14-2)15-6/h3-4H2,1-2H3,(H2,8,9,10,12)
InChIKeyACMVXOKQSJCNLL-UHFFFAOYSA-N
XLogP1.03
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.03
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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Related Compounds

2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 4819426
2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 7485180
N-(2-methoxyethyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7968991
2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 7968998
N-carbamoyl-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7969270
2-[[5-(2-Methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7969632
1-(5-Methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-propylurea
CID 13650799
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide
CID 16524249
N-ethyl-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 29932981
2-((5-(3-(2-Methoxyethyl)ureido)-1,3,4-thiadiazol-2-yl)thio)acetamide
CID 43990841
1-(5-(Isopropylthio)-1,3,4-thiadiazol-2-yl)-3-(2-methoxyethyl)urea
CID 43990860
1-(5-(Butylthio)-1,3,4-thiadiazol-2-yl)-3-(2-methoxyethyl)urea
CID 43990866

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-(2-methoxyethyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea (CID 43990859) is 1-(2-methoxyethyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-(2-methoxyethyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea is COCCNC(=O)Nc1nnc(SC)s1.
What is the InChIKey of 1-(2-methoxyethyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is ACMVXOKQSJCNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2S2/c1-13-4-3-8-5(12)9-6-10-11-7(14-2)15-6/h3-4H2,1-2H3,(H2,8,9,10,12).
What are the key properties of 1-(2-methoxyethyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
1-(2-methoxyethyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 248.33 g/mol, XLogP of 1.03, 5 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-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 43990859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).