3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)urea

C12H17F3N4OS — CID 47073584

IUPAC3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)urea
SMILESCC(C)CN(CC(F)(F)F)C(=O)Nc1nnc(C2CC2)s1
InChIInChI=1S/C12H17F3N4OS/c1-7(2)5-19(6-12(13,14)15)11(20)16-10-18-17-9(21-10)8-3-4-8/h7-8H,3-6H2,1-2H3,(H,16,18,20)
InChIKeyIKWFSNXNEMXFAV-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.47
Rot. Bonds5

About 3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)urea

3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)urea (PubChem CID 47073584) has the molecular formula C12H17F3N4OS and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)urea
PubChem CID47073584
Molecular FormulaC12H17F3N4OS
Molecular Weight322.36 g/mol
Exact Mass322.11
IUPAC Name3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)urea
SMILESCC(C)CN(CC(F)(F)F)C(=O)Nc1nnc(C2CC2)s1
InChIInChI=1S/C12H17F3N4OS/c1-7(2)5-19(6-12(13,14)15)11(20)16-10-18-17-9(21-10)8-3-4-8/h7-8H,3-6H2,1-2H3,(H,16,18,20)
InChIKeyIKWFSNXNEMXFAV-UHFFFAOYSA-N
XLogP3.47
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)urea (CID 47073584) is 3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)urea is CC(C)CN(CC(F)(F)F)C(=O)Nc1nnc(C2CC2)s1.
What is the InChIKey of 3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)urea?
The InChIKey is IKWFSNXNEMXFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4OS/c1-7(2)5-19(6-12(13,14)15)11(20)16-10-18-17-9(21-10)8-3-4-8/h7-8H,3-6H2,1-2H3,(H,16,18,20).
What are the key properties of 3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)urea?
3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)urea has a molecular weight of 322.36 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 47073584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).