1-(thiadiazol-5-yl)-3-(1,1,1-trifluoro-2-methylbutan-2-yl)urea

C8H11F3N4OS — CID 139017672

IUPAC1-(thiadiazol-5-yl)-3-(1,1,1-trifluoro-2-methylbutan-2-yl)urea
SMILESCCC(C)(NC(=O)Nc1cnns1)C(F)(F)F
InChIInChI=1S/C8H11F3N4OS/c1-3-7(2,8(9,10)11)14-6(16)13-5-4-12-15-17-5/h4H,3H2,1-2H3,(H2,13,14,16)
InChIKeySIAOHLUOQXGSMF-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.39
Rot. Bonds3

About 1-(thiadiazol-5-yl)-3-(1,1,1-trifluoro-2-methylbutan-2-yl)urea

1-(thiadiazol-5-yl)-3-(1,1,1-trifluoro-2-methylbutan-2-yl)urea (PubChem CID 139017672) has the molecular formula C8H11F3N4OS and a molecular weight of 268.26 g/mol. Its IUPAC name is 1-(thiadiazol-5-yl)-3-(1,1,1-trifluoro-2-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-(thiadiazol-5-yl)-3-(1,1,1-trifluoro-2-methylbutan-2-yl)urea
PubChem CID139017672
Molecular FormulaC8H11F3N4OS
Molecular Weight268.26 g/mol
Exact Mass268.06
IUPAC Name1-(thiadiazol-5-yl)-3-(1,1,1-trifluoro-2-methylbutan-2-yl)urea
SMILESCCC(C)(NC(=O)Nc1cnns1)C(F)(F)F
InChIInChI=1S/C8H11F3N4OS/c1-3-7(2,8(9,10)11)14-6(16)13-5-4-12-15-17-5/h4H,3H2,1-2H3,(H2,13,14,16)
InChIKeySIAOHLUOQXGSMF-UHFFFAOYSA-N
XLogP2.39
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(thiadiazol-5-yl)-3-(1,1,1-trifluoro-2-methylbutan-2-yl)urea?
The IUPAC name of 1-(thiadiazol-5-yl)-3-(1,1,1-trifluoro-2-methylbutan-2-yl)urea (CID 139017672) is 1-(thiadiazol-5-yl)-3-(1,1,1-trifluoro-2-methylbutan-2-yl)urea.
What is the SMILES notation for 1-(thiadiazol-5-yl)-3-(1,1,1-trifluoro-2-methylbutan-2-yl)urea?
The canonical SMILES for 1-(thiadiazol-5-yl)-3-(1,1,1-trifluoro-2-methylbutan-2-yl)urea is CCC(C)(NC(=O)Nc1cnns1)C(F)(F)F.
What is the InChIKey of 1-(thiadiazol-5-yl)-3-(1,1,1-trifluoro-2-methylbutan-2-yl)urea?
The InChIKey is SIAOHLUOQXGSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4OS/c1-3-7(2,8(9,10)11)14-6(16)13-5-4-12-15-17-5/h4H,3H2,1-2H3,(H2,13,14,16).
What are the key properties of 1-(thiadiazol-5-yl)-3-(1,1,1-trifluoro-2-methylbutan-2-yl)urea?
1-(thiadiazol-5-yl)-3-(1,1,1-trifluoro-2-methylbutan-2-yl)urea has a molecular weight of 268.26 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiadiazol-5-yl)-3-(1,1,1-trifluoro-2-methylbutan-2-yl)urea is sourced from PubChem (CID 139017672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).