1-(4-ethoxyphenyl)-3-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea

C19H20N4O3S2 — CID 2895782

IUPAC1-(4-ethoxyphenyl)-3-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCCOc1ccc(NC(=O)Nc2nnc(SCCOc3ccccc3)s2)cc1
InChIInChI=1S/C19H20N4O3S2/c1-2-25-16-10-8-14(9-11-16)20-17(24)21-18-22-23-19(28-18)27-13-12-26-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H2,20,21,22,24)
InChIKeyBDFGFHCXEMJHDL-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.75
Rot. Bonds9

About 1-(4-ethoxyphenyl)-3-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea

1-(4-ethoxyphenyl)-3-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 2895782) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID2895782
Molecular FormulaC19H20N4O3S2
Molecular Weight416.53 g/mol
Exact Mass416.10
IUPAC Name1-(4-ethoxyphenyl)-3-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCCOc1ccc(NC(=O)Nc2nnc(SCCOc3ccccc3)s2)cc1
InChIInChI=1S/C19H20N4O3S2/c1-2-25-16-10-8-14(9-11-16)20-17(24)21-18-22-23-19(28-18)27-13-12-26-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H2,20,21,22,24)
InChIKeyBDFGFHCXEMJHDL-UHFFFAOYSA-N
XLogP4.75
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea (CID 2895782) is 1-(4-ethoxyphenyl)-3-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea is CCOc1ccc(NC(=O)Nc2nnc(SCCOc3ccccc3)s2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is BDFGFHCXEMJHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S2/c1-2-25-16-10-8-14(9-11-16)20-17(24)21-18-22-23-19(28-18)27-13-12-26-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H2,20,21,22,24).
What are the key properties of 1-(4-ethoxyphenyl)-3-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea?
1-(4-ethoxyphenyl)-3-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 416.53 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 2895782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).