1-(2-cyclopropyl-1,1,1-trifluoropropan-2-yl)-3-(thiadiazol-5-yl)urea

C9H11F3N4OS — CID 139017675

IUPAC1-(2-cyclopropyl-1,1,1-trifluoropropan-2-yl)-3-(thiadiazol-5-yl)urea
SMILESCC(NC(=O)Nc1cnns1)(C1CC1)C(F)(F)F
InChIInChI=1S/C9H11F3N4OS/c1-8(5-2-3-5,9(10,11)12)15-7(17)14-6-4-13-16-18-6/h4-5H,2-3H2,1H3,(H2,14,15,17)
InChIKeyFKBQGJKRKIUILI-UHFFFAOYSA-N
MW280.27 g/mol
LogP2.39
Rot. Bonds3

About 1-(2-cyclopropyl-1,1,1-trifluoropropan-2-yl)-3-(thiadiazol-5-yl)urea

1-(2-cyclopropyl-1,1,1-trifluoropropan-2-yl)-3-(thiadiazol-5-yl)urea (PubChem CID 139017675) has the molecular formula C9H11F3N4OS and a molecular weight of 280.27 g/mol. Its IUPAC name is 1-(2-cyclopropyl-1,1,1-trifluoropropan-2-yl)-3-(thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-(2-cyclopropyl-1,1,1-trifluoropropan-2-yl)-3-(thiadiazol-5-yl)urea
PubChem CID139017675
Molecular FormulaC9H11F3N4OS
Molecular Weight280.27 g/mol
Exact Mass280.06
IUPAC Name1-(2-cyclopropyl-1,1,1-trifluoropropan-2-yl)-3-(thiadiazol-5-yl)urea
SMILESCC(NC(=O)Nc1cnns1)(C1CC1)C(F)(F)F
InChIInChI=1S/C9H11F3N4OS/c1-8(5-2-3-5,9(10,11)12)15-7(17)14-6-4-13-16-18-6/h4-5H,2-3H2,1H3,(H2,14,15,17)
InChIKeyFKBQGJKRKIUILI-UHFFFAOYSA-N
XLogP2.39
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
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-(2-cyclopropyl-1,1,1-trifluoropropan-2-yl)-3-(thiadiazol-5-yl)urea?
The IUPAC name of 1-(2-cyclopropyl-1,1,1-trifluoropropan-2-yl)-3-(thiadiazol-5-yl)urea (CID 139017675) is 1-(2-cyclopropyl-1,1,1-trifluoropropan-2-yl)-3-(thiadiazol-5-yl)urea.
What is the SMILES notation for 1-(2-cyclopropyl-1,1,1-trifluoropropan-2-yl)-3-(thiadiazol-5-yl)urea?
The canonical SMILES for 1-(2-cyclopropyl-1,1,1-trifluoropropan-2-yl)-3-(thiadiazol-5-yl)urea is CC(NC(=O)Nc1cnns1)(C1CC1)C(F)(F)F.
What is the InChIKey of 1-(2-cyclopropyl-1,1,1-trifluoropropan-2-yl)-3-(thiadiazol-5-yl)urea?
The InChIKey is FKBQGJKRKIUILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4OS/c1-8(5-2-3-5,9(10,11)12)15-7(17)14-6-4-13-16-18-6/h4-5H,2-3H2,1H3,(H2,14,15,17).
What are the key properties of 1-(2-cyclopropyl-1,1,1-trifluoropropan-2-yl)-3-(thiadiazol-5-yl)urea?
1-(2-cyclopropyl-1,1,1-trifluoropropan-2-yl)-3-(thiadiazol-5-yl)urea has a molecular weight of 280.27 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-(2-cyclopropyl-1,1,1-trifluoropropan-2-yl)-3-(thiadiazol-5-yl)urea is sourced from PubChem (CID 139017675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).