1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(1-hydroxy-2-methylbutan-2-yl)urea

C15H19FN4O2S — CID 111926390

IUPAC1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(1-hydroxy-2-methylbutan-2-yl)urea
SMILESCCC(C)(CO)NC(=O)Nc1nnc(Cc2ccccc2F)s1
InChIInChI=1S/C15H19FN4O2S/c1-3-15(2,9-21)18-13(22)17-14-20-19-12(23-14)8-10-6-4-5-7-11(10)16/h4-7,21H,3,8-9H2,1-2H3,(H2,17,18,20,22)
InChIKeyNWICTKGMNDTIPU-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.55
Rot. Bonds6

About 1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(1-hydroxy-2-methylbutan-2-yl)urea

1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(1-hydroxy-2-methylbutan-2-yl)urea (PubChem CID 111926390) has the molecular formula C15H19FN4O2S and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(1-hydroxy-2-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(1-hydroxy-2-methylbutan-2-yl)urea
PubChem CID111926390
Molecular FormulaC15H19FN4O2S
Molecular Weight338.41 g/mol
Exact Mass338.12
IUPAC Name1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(1-hydroxy-2-methylbutan-2-yl)urea
SMILESCCC(C)(CO)NC(=O)Nc1nnc(Cc2ccccc2F)s1
InChIInChI=1S/C15H19FN4O2S/c1-3-15(2,9-21)18-13(22)17-14-20-19-12(23-14)8-10-6-4-5-7-11(10)16/h4-7,21H,3,8-9H2,1-2H3,(H2,17,18,20,22)
InChIKeyNWICTKGMNDTIPU-UHFFFAOYSA-N
XLogP2.55
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(1-hydroxy-2-methylbutan-2-yl)urea?
The IUPAC name of 1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(1-hydroxy-2-methylbutan-2-yl)urea (CID 111926390) is 1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(1-hydroxy-2-methylbutan-2-yl)urea.
What is the SMILES notation for 1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(1-hydroxy-2-methylbutan-2-yl)urea?
The canonical SMILES for 1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(1-hydroxy-2-methylbutan-2-yl)urea is CCC(C)(CO)NC(=O)Nc1nnc(Cc2ccccc2F)s1.
What is the InChIKey of 1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(1-hydroxy-2-methylbutan-2-yl)urea?
The InChIKey is NWICTKGMNDTIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O2S/c1-3-15(2,9-21)18-13(22)17-14-20-19-12(23-14)8-10-6-4-5-7-11(10)16/h4-7,21H,3,8-9H2,1-2H3,(H2,17,18,20,22).
What are the key properties of 1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(1-hydroxy-2-methylbutan-2-yl)urea?
1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(1-hydroxy-2-methylbutan-2-yl)urea has a molecular weight of 338.41 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(1-hydroxy-2-methylbutan-2-yl)urea is sourced from PubChem (CID 111926390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).