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

C14H17FN4O2S — CID 51091709

IUPAC1-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
SMILESCC(C)c1nnc(NC(=O)NCc2ccc(CO)c(F)c2)s1
InChIInChI=1S/C14H17FN4O2S/c1-8(2)12-18-19-14(22-12)17-13(21)16-6-9-3-4-10(7-20)11(15)5-9/h3-5,8,20H,6-7H2,1-2H3,(H2,16,17,19,21)
InChIKeyJZHYTLUCNPMYCD-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.61
Rot. Bonds5

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

1-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 51091709) has the molecular formula C14H17FN4O2S and a molecular weight of 324.38 g/mol. Its IUPAC name is 1-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
PubChem CID51091709
Molecular FormulaC14H17FN4O2S
Molecular Weight324.38 g/mol
Exact Mass324.11
IUPAC Name1-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
SMILESCC(C)c1nnc(NC(=O)NCc2ccc(CO)c(F)c2)s1
InChIInChI=1S/C14H17FN4O2S/c1-8(2)12-18-19-14(22-12)17-13(21)16-6-9-3-4-10(7-20)11(15)5-9/h3-5,8,20H,6-7H2,1-2H3,(H2,16,17,19,21)
InChIKeyJZHYTLUCNPMYCD-UHFFFAOYSA-N
XLogP2.61
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea (CID 51091709) is 1-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea is CC(C)c1nnc(NC(=O)NCc2ccc(CO)c(F)c2)s1.
What is the InChIKey of 1-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is JZHYTLUCNPMYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O2S/c1-8(2)12-18-19-14(22-12)17-13(21)16-6-9-3-4-10(7-20)11(15)5-9/h3-5,8,20H,6-7H2,1-2H3,(H2,16,17,19,21).
What are the key properties of 1-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea?
1-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 324.38 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 51091709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).