1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)urea

C14H17FN4O3S — CID 66999503

IUPAC1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)urea
SMILESCOc1nsc(NC(=O)Nc2ccc(F)cc2OCC(C)C)n1
InChIInChI=1S/C14H17FN4O3S/c1-8(2)7-22-11-6-9(15)4-5-10(11)16-12(20)17-14-18-13(21-3)19-23-14/h4-6,8H,7H2,1-3H3,(H2,16,17,18,19,20)
InChIKeySNZAOLHALGEMKX-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.36
Rot. Bonds6

About 1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)urea

1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)urea (PubChem CID 66999503) has the molecular formula C14H17FN4O3S and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)urea
PubChem CID66999503
Molecular FormulaC14H17FN4O3S
Molecular Weight340.38 g/mol
Exact Mass340.10
IUPAC Name1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)urea
SMILESCOc1nsc(NC(=O)Nc2ccc(F)cc2OCC(C)C)n1
InChIInChI=1S/C14H17FN4O3S/c1-8(2)7-22-11-6-9(15)4-5-10(11)16-12(20)17-14-18-13(21-3)19-23-14/h4-6,8H,7H2,1-3H3,(H2,16,17,18,19,20)
InChIKeySNZAOLHALGEMKX-UHFFFAOYSA-N
XLogP3.36
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)urea (CID 66999503) is 1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)urea is COc1nsc(NC(=O)Nc2ccc(F)cc2OCC(C)C)n1.
What is the InChIKey of 1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)urea?
The InChIKey is SNZAOLHALGEMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O3S/c1-8(2)7-22-11-6-9(15)4-5-10(11)16-12(20)17-14-18-13(21-3)19-23-14/h4-6,8H,7H2,1-3H3,(H2,16,17,18,19,20).
What are the key properties of 1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)urea?
1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)urea has a molecular weight of 340.38 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-(2-methylpropoxy)phenyl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 66999503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).