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

C8H8F6N4OS2 — CID 1375895

IUPAC1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea
SMILESCCSc1nnc(NC(=O)NC(C(F)(F)F)C(F)(F)F)s1
InChIInChI=1S/C8H8F6N4OS2/c1-2-20-6-18-17-5(21-6)16-4(19)15-3(7(9,10)11)8(12,13)14/h3H,2H2,1H3,(H2,15,16,17,19)
InChIKeyWIWCUOOKIIZFAQ-UHFFFAOYSA-N
MW354.30 g/mol
LogP3.26
Rot. Bonds4

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

1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea (PubChem CID 1375895) has the molecular formula C8H8F6N4OS2 and a molecular weight of 354.30 g/mol. Its IUPAC name is 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea.

Molecular Properties

Compound Name1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea
PubChem CID1375895
Molecular FormulaC8H8F6N4OS2
Molecular Weight354.30 g/mol
Exact Mass354.00
IUPAC Name1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea
SMILESCCSc1nnc(NC(=O)NC(C(F)(F)F)C(F)(F)F)s1
InChIInChI=1S/C8H8F6N4OS2/c1-2-20-6-18-17-5(21-6)16-4(19)15-3(7(9,10)11)8(12,13)14/h3H,2H2,1H3,(H2,15,16,17,19)
InChIKeyWIWCUOOKIIZFAQ-UHFFFAOYSA-N
XLogP3.26
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 53.26
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-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea?
The IUPAC name of 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea (CID 1375895) is 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(1,1,1,3,3,3-hexafluoropropan-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-hexafluoropropan-2-yl)urea?
The canonical SMILES for 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea is CCSc1nnc(NC(=O)NC(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-hexafluoropropan-2-yl)urea?
The InChIKey is WIWCUOOKIIZFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F6N4OS2/c1-2-20-6-18-17-5(21-6)16-4(19)15-3(7(9,10)11)8(12,13)14/h3H,2H2,1H3,(H2,15,16,17,19).
What are the key properties of 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea?
1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea has a molecular weight of 354.30 g/mol, XLogP of 3.26, 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-hexafluoropropan-2-yl)urea is sourced from PubChem (CID 1375895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).