1-(4-chlorophenyl)-3-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]urea

C13H15ClN4O2S — CID 2270095

IUPAC1-(4-chlorophenyl)-3-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCCOCCc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H15ClN4O2S/c1-2-20-8-7-11-17-18-13(21-11)16-12(19)15-10-5-3-9(14)4-6-10/h3-6H,2,7-8H2,1H3,(H2,15,16,18,19)
InChIKeySPHKRQHQJVCTTN-UHFFFAOYSA-N
MW326.81 g/mol
LogP3.41
Rot. Bonds6

About 1-(4-chlorophenyl)-3-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]urea

1-(4-chlorophenyl)-3-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 2270095) has the molecular formula C13H15ClN4O2S and a molecular weight of 326.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID2270095
Molecular FormulaC13H15ClN4O2S
Molecular Weight326.81 g/mol
Exact Mass326.06
IUPAC Name1-(4-chlorophenyl)-3-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCCOCCc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H15ClN4O2S/c1-2-20-8-7-11-17-18-13(21-11)16-12(19)15-10-5-3-9(14)4-6-10/h3-6H,2,7-8H2,1H3,(H2,15,16,18,19)
InChIKeySPHKRQHQJVCTTN-UHFFFAOYSA-N
XLogP3.41
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 53.41
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-(4-chlorophenyl)-3-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]urea (CID 2270095) is 1-(4-chlorophenyl)-3-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]urea is CCOCCc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is SPHKRQHQJVCTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2S/c1-2-20-8-7-11-17-18-13(21-11)16-12(19)15-10-5-3-9(14)4-6-10/h3-6H,2,7-8H2,1H3,(H2,15,16,18,19).
What are the key properties of 1-(4-chlorophenyl)-3-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]urea?
1-(4-chlorophenyl)-3-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 326.81 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 2270095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).