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

C11H20N4OS2 — CID 7385326

IUPAC1-tert-butyl-3-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCCCSc1nnc(NC(=O)NC(C)(C)C)s1
InChIInChI=1S/C11H20N4OS2/c1-5-6-7-17-10-15-14-9(18-10)12-8(16)13-11(2,3)4/h5-7H2,1-4H3,(H2,12,13,14,16)
InChIKeyYFONMYKMPWGWLK-UHFFFAOYSA-N
MW288.44 g/mol
LogP3.35
Rot. Bonds5

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

1-tert-butyl-3-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 7385326) has the molecular formula C11H20N4OS2 and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-tert-butyl-3-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID7385326
Molecular FormulaC11H20N4OS2
Molecular Weight288.44 g/mol
Exact Mass288.11
IUPAC Name1-tert-butyl-3-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCCCSc1nnc(NC(=O)NC(C)(C)C)s1
InChIInChI=1S/C11H20N4OS2/c1-5-6-7-17-10-15-14-9(18-10)12-8(16)13-11(2,3)4/h5-7H2,1-4H3,(H2,12,13,14,16)
InChIKeyYFONMYKMPWGWLK-UHFFFAOYSA-N
XLogP3.35
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-tert-butyl-3-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-tert-butyl-3-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)urea (CID 7385326) is 1-tert-butyl-3-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-tert-butyl-3-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-tert-butyl-3-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)urea is CCCCSc1nnc(NC(=O)NC(C)(C)C)s1.
What is the InChIKey of 1-tert-butyl-3-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is YFONMYKMPWGWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4OS2/c1-5-6-7-17-10-15-14-9(18-10)12-8(16)13-11(2,3)4/h5-7H2,1-4H3,(H2,12,13,14,16).
What are the key properties of 1-tert-butyl-3-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
1-tert-butyl-3-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 288.44 g/mol, XLogP of 3.35, 5 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-butylsulfanyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 7385326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).