1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea

C10H12F6N4OS2 — CID 659754

IUPAC1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
SMILESCCSc1nnc(NC(=O)NC(CC)(C(F)(F)F)C(F)(F)F)s1
InChIInChI=1S/C10H12F6N4OS2/c1-3-8(9(11,12)13,10(14,15)16)18-5(21)17-6-19-20-7(23-6)22-4-2/h3-4H2,1-2H3,(H2,17,18,19,21)
InChIKeyXKAHKUXGIWVCPM-UHFFFAOYSA-N
MW382.36 g/mol
LogP4.05
Rot. Bonds5

About 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea

1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea (PubChem CID 659754) has the molecular formula C10H12F6N4OS2 and a molecular weight of 382.36 g/mol. Its IUPAC name is 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea.

Molecular Properties

Compound Name1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
PubChem CID659754
Molecular FormulaC10H12F6N4OS2
Molecular Weight382.36 g/mol
Exact Mass382.04
IUPAC Name1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
SMILESCCSc1nnc(NC(=O)NC(CC)(C(F)(F)F)C(F)(F)F)s1
InChIInChI=1S/C10H12F6N4OS2/c1-3-8(9(11,12)13,10(14,15)16)18-5(21)17-6-19-20-7(23-6)22-4-2/h3-4H2,1-2H3,(H2,17,18,19,21)
InChIKeyXKAHKUXGIWVCPM-UHFFFAOYSA-N
XLogP4.05
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 54.05
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-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The IUPAC name of 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea (CID 659754) is 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea.
What is the SMILES notation for 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The canonical SMILES for 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea is CCSc1nnc(NC(=O)NC(CC)(C(F)(F)F)C(F)(F)F)s1.
What is the InChIKey of 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The InChIKey is XKAHKUXGIWVCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F6N4OS2/c1-3-8(9(11,12)13,10(14,15)16)18-5(21)17-6-19-20-7(23-6)22-4-2/h3-4H2,1-2H3,(H2,17,18,19,21).
What are the key properties of 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea has a molecular weight of 382.36 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea is sourced from PubChem (CID 659754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).