1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(2-phenyloxan-4-yl)urea

C16H20N4O2S — CID 75507847

IUPAC1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(2-phenyloxan-4-yl)urea
SMILESCCc1nnc(NC(=O)NC2CCOC(c3ccccc3)C2)s1
InChIInChI=1S/C16H20N4O2S/c1-2-14-19-20-16(23-14)18-15(21)17-12-8-9-22-13(10-12)11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3,(H2,17,18,20,21)
InChIKeyKUEFQXCUHFOGEM-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.14
Rot. Bonds4

About 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(2-phenyloxan-4-yl)urea

1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(2-phenyloxan-4-yl)urea (PubChem CID 75507847) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(2-phenyloxan-4-yl)urea.

Molecular Properties

Compound Name1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(2-phenyloxan-4-yl)urea
PubChem CID75507847
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(2-phenyloxan-4-yl)urea
SMILESCCc1nnc(NC(=O)NC2CCOC(c3ccccc3)C2)s1
InChIInChI=1S/C16H20N4O2S/c1-2-14-19-20-16(23-14)18-15(21)17-12-8-9-22-13(10-12)11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3,(H2,17,18,20,21)
InChIKeyKUEFQXCUHFOGEM-UHFFFAOYSA-N
XLogP3.14
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(2-phenyloxan-4-yl)urea?
The IUPAC name of 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(2-phenyloxan-4-yl)urea (CID 75507847) is 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(2-phenyloxan-4-yl)urea.
What is the SMILES notation for 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(2-phenyloxan-4-yl)urea?
The canonical SMILES for 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(2-phenyloxan-4-yl)urea is CCc1nnc(NC(=O)NC2CCOC(c3ccccc3)C2)s1.
What is the InChIKey of 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(2-phenyloxan-4-yl)urea?
The InChIKey is KUEFQXCUHFOGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-2-14-19-20-16(23-14)18-15(21)17-12-8-9-22-13(10-12)11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3,(H2,17,18,20,21).
What are the key properties of 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(2-phenyloxan-4-yl)urea?
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(2-phenyloxan-4-yl)urea has a molecular weight of 332.43 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(2-phenyloxan-4-yl)urea is sourced from PubChem (CID 75507847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).