1-tert-butyl-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea

C9H16N4OS2 — CID 7385322

IUPAC1-tert-butyl-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCSc1nnc(NC(=O)NC(C)(C)C)s1
InChIInChI=1S/C9H16N4OS2/c1-5-15-8-13-12-7(16-8)10-6(14)11-9(2,3)4/h5H2,1-4H3,(H2,10,11,12,14)
InChIKeySKAZFMJVCWHLFJ-UHFFFAOYSA-N
MW260.39 g/mol
LogP2.57
Rot. Bonds3

About 1-tert-butyl-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea

1-tert-butyl-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 7385322) has the molecular formula C9H16N4OS2 and a molecular weight of 260.39 g/mol. Its IUPAC name is 1-tert-butyl-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID7385322
Molecular FormulaC9H16N4OS2
Molecular Weight260.39 g/mol
Exact Mass260.08
IUPAC Name1-tert-butyl-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCSc1nnc(NC(=O)NC(C)(C)C)s1
InChIInChI=1S/C9H16N4OS2/c1-5-15-8-13-12-7(16-8)10-6(14)11-9(2,3)4/h5H2,1-4H3,(H2,10,11,12,14)
InChIKeySKAZFMJVCWHLFJ-UHFFFAOYSA-N
XLogP2.57
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.39
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-tert-butyl-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-tert-butyl-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea (CID 7385322) is 1-tert-butyl-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-tert-butyl-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-tert-butyl-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea is CCSc1nnc(NC(=O)NC(C)(C)C)s1.
What is the InChIKey of 1-tert-butyl-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is SKAZFMJVCWHLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS2/c1-5-15-8-13-12-7(16-8)10-6(14)11-9(2,3)4/h5H2,1-4H3,(H2,10,11,12,14).
What are the key properties of 1-tert-butyl-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
1-tert-butyl-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 260.39 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 7385322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).