1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea

C9H13F3N4O2S — CID 47082318

IUPAC1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
SMILESCc1nnc(NC(=O)NC(C)COCC(F)(F)F)s1
InChIInChI=1S/C9H13F3N4O2S/c1-5(3-18-4-9(10,11)12)13-7(17)14-8-16-15-6(2)19-8/h5H,3-4H2,1-2H3,(H2,13,14,16,17)
InChIKeyBAFQPWIMKFZHTE-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.94
Rot. Bonds5

About 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea

1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea (PubChem CID 47082318) has the molecular formula C9H13F3N4O2S and a molecular weight of 298.29 g/mol. Its IUPAC name is 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea.

Molecular Properties

Compound Name1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
PubChem CID47082318
Molecular FormulaC9H13F3N4O2S
Molecular Weight298.29 g/mol
Exact Mass298.07
IUPAC Name1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
SMILESCc1nnc(NC(=O)NC(C)COCC(F)(F)F)s1
InChIInChI=1S/C9H13F3N4O2S/c1-5(3-18-4-9(10,11)12)13-7(17)14-8-16-15-6(2)19-8/h5H,3-4H2,1-2H3,(H2,13,14,16,17)
InChIKeyBAFQPWIMKFZHTE-UHFFFAOYSA-N
XLogP1.94
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea?
The IUPAC name of 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea (CID 47082318) is 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea.
What is the SMILES notation for 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea?
The canonical SMILES for 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea is Cc1nnc(NC(=O)NC(C)COCC(F)(F)F)s1.
What is the InChIKey of 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea?
The InChIKey is BAFQPWIMKFZHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2S/c1-5(3-18-4-9(10,11)12)13-7(17)14-8-16-15-6(2)19-8/h5H,3-4H2,1-2H3,(H2,13,14,16,17).
What are the key properties of 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea?
1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea has a molecular weight of 298.29 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea is sourced from PubChem (CID 47082318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).