1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[4-(4-fluorophenoxy)butyl]urea

C16H19FN4O2S — CID 55695420

IUPAC1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[4-(4-fluorophenoxy)butyl]urea
SMILESO=C(NCCCCOc1ccc(F)cc1)Nc1nnc(C2CC2)s1
InChIInChI=1S/C16H19FN4O2S/c17-12-5-7-13(8-6-12)23-10-2-1-9-18-15(22)19-16-21-20-14(24-16)11-3-4-11/h5-8,11H,1-4,9-10H2,(H2,18,19,21,22)
InChIKeyXGXUDUYSVZNXHX-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.54
Rot. Bonds8

About 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[4-(4-fluorophenoxy)butyl]urea

1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[4-(4-fluorophenoxy)butyl]urea (PubChem CID 55695420) has the molecular formula C16H19FN4O2S and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[4-(4-fluorophenoxy)butyl]urea.

Molecular Properties

Compound Name1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[4-(4-fluorophenoxy)butyl]urea
PubChem CID55695420
Molecular FormulaC16H19FN4O2S
Molecular Weight350.42 g/mol
Exact Mass350.12
IUPAC Name1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[4-(4-fluorophenoxy)butyl]urea
SMILESO=C(NCCCCOc1ccc(F)cc1)Nc1nnc(C2CC2)s1
InChIInChI=1S/C16H19FN4O2S/c17-12-5-7-13(8-6-12)23-10-2-1-9-18-15(22)19-16-21-20-14(24-16)11-3-4-11/h5-8,11H,1-4,9-10H2,(H2,18,19,21,22)
InChIKeyXGXUDUYSVZNXHX-UHFFFAOYSA-N
XLogP3.54
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[4-(4-fluorophenoxy)butyl]urea?
The IUPAC name of 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[4-(4-fluorophenoxy)butyl]urea (CID 55695420) is 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[4-(4-fluorophenoxy)butyl]urea.
What is the SMILES notation for 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[4-(4-fluorophenoxy)butyl]urea?
The canonical SMILES for 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[4-(4-fluorophenoxy)butyl]urea is O=C(NCCCCOc1ccc(F)cc1)Nc1nnc(C2CC2)s1.
What is the InChIKey of 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[4-(4-fluorophenoxy)butyl]urea?
The InChIKey is XGXUDUYSVZNXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O2S/c17-12-5-7-13(8-6-12)23-10-2-1-9-18-15(22)19-16-21-20-14(24-16)11-3-4-11/h5-8,11H,1-4,9-10H2,(H2,18,19,21,22).
What are the key properties of 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[4-(4-fluorophenoxy)butyl]urea?
1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[4-(4-fluorophenoxy)butyl]urea has a molecular weight of 350.42 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[4-(4-fluorophenoxy)butyl]urea is sourced from PubChem (CID 55695420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).