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

C9H7F9N4OS2 — CID 71672277

IUPAC1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]urea
SMILESCCSc1nnc(NC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)s1
InChIInChI=1S/C9H7F9N4OS2/c1-2-24-5-22-21-4(25-5)19-3(23)20-6(7(10,11)12,8(13,14)15)9(16,17)18/h2H2,1H3,(H2,19,20,21,23)
InChIKeyYJBXERFEYVVUNR-UHFFFAOYSA-N
MW422.30 g/mol
LogP4.20
Rot. Bonds4

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

1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]urea (PubChem CID 71672277) has the molecular formula C9H7F9N4OS2 and a molecular weight of 422.30 g/mol. Its IUPAC name is 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]urea.

Molecular Properties

Compound Name1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]urea
PubChem CID71672277
Molecular FormulaC9H7F9N4OS2
Molecular Weight422.30 g/mol
Exact Mass421.99
IUPAC Name1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]urea
SMILESCCSc1nnc(NC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)s1
InChIInChI=1S/C9H7F9N4OS2/c1-2-24-5-22-21-4(25-5)19-3(23)20-6(7(10,11)12,8(13,14)15)9(16,17)18/h2H2,1H3,(H2,19,20,21,23)
InChIKeyYJBXERFEYVVUNR-UHFFFAOYSA-N
XLogP4.20
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 54.20
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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Related Compounds

N-[1-(5-Ethylsulfanyl-[1,3,4]thiadiazol-2-ylamino)-2,2,2-trifluoro-1-trifluoromethyl-ethyl]-acetamide
CID 1888413
1-(5-Ethylsulfanyl-[1,3,4]thiadiazol-2-yl)-3-(2,2,2-trifluoro-1-methyl-1-trifluoromethyl-ethyl)-urea
CID 3842286
1-(1,1,1,3,3,3-Hexafluoro-2-methylpropan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 659661
1-[5-(Ethylthio)-1,3,4-thiadiazol-2-yl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
CID 659754
1-(Tert-butyl)-3-(5-(isopropylthio)-1,3,4-thiadiazol-2-yl)urea
CID 7385325
1-(Tert-butyl)-3-(5-(sec-butylthio)-1,3,4-thiadiazol-2-yl)urea
CID 18578435
1-[5-(Ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea
CID 1375895
Methyl 1-{[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino}-2,2,2-trifluoro-1-(trifluoromethyl)ethylcarbamate
CID 1208082
1-(Tert-butyl)-3-(5-((cyanomethyl)thio)-1,3,4-thiadiazol-2-yl)urea
CID 7385389
1-(Tert-butyl)-3-(5-(ethylthio)-1,3,4-thiadiazol-2-yl)urea
CID 7385322
1-(Tert-butyl)-3-(5-(propylthio)-1,3,4-thiadiazol-2-yl)urea
CID 7385324
1-Tert-butyl-3-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 7385326

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]urea?
The IUPAC name of 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]urea (CID 71672277) is 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]urea.
What is the SMILES notation for 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]urea?
The canonical SMILES for 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]urea is CCSc1nnc(NC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)s1.
What is the InChIKey of 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]urea?
The InChIKey is YJBXERFEYVVUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F9N4OS2/c1-2-24-5-22-21-4(25-5)19-3(23)20-6(7(10,11)12,8(13,14)15)9(16,17)18/h2H2,1H3,(H2,19,20,21,23).
What are the key properties of 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]urea?
1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]urea has a molecular weight of 422.30 g/mol, XLogP of 4.20, 4 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-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]urea is sourced from PubChem (CID 71672277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).