1-(3-acetylphenyl)-3-[3-(2-methoxyethylsulfanyl)-1,2,4-thiadiazol-5-yl]urea

C14H16N4O3S2 — CID 44754631

IUPAC1-(3-acetylphenyl)-3-[3-(2-methoxyethylsulfanyl)-1,2,4-thiadiazol-5-yl]urea
SMILESCOCCSc1nsc(NC(=O)Nc2cccc(C(C)=O)c2)n1
InChIInChI=1S/C14H16N4O3S2/c1-9(19)10-4-3-5-11(8-10)15-12(20)16-13-17-14(18-23-13)22-7-6-21-2/h3-5,8H,6-7H2,1-2H3,(H2,15,16,17,18,20)
InChIKeyZQRIELCJUYFBKT-UHFFFAOYSA-N
MW352.44 g/mol
LogP3.12
Rot. Bonds7

About 1-(3-acetylphenyl)-3-[3-(2-methoxyethylsulfanyl)-1,2,4-thiadiazol-5-yl]urea

1-(3-acetylphenyl)-3-[3-(2-methoxyethylsulfanyl)-1,2,4-thiadiazol-5-yl]urea (PubChem CID 44754631) has the molecular formula C14H16N4O3S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[3-(2-methoxyethylsulfanyl)-1,2,4-thiadiazol-5-yl]urea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-[3-(2-methoxyethylsulfanyl)-1,2,4-thiadiazol-5-yl]urea
PubChem CID44754631
Molecular FormulaC14H16N4O3S2
Molecular Weight352.44 g/mol
Exact Mass352.07
IUPAC Name1-(3-acetylphenyl)-3-[3-(2-methoxyethylsulfanyl)-1,2,4-thiadiazol-5-yl]urea
SMILESCOCCSc1nsc(NC(=O)Nc2cccc(C(C)=O)c2)n1
InChIInChI=1S/C14H16N4O3S2/c1-9(19)10-4-3-5-11(8-10)15-12(20)16-13-17-14(18-23-13)22-7-6-21-2/h3-5,8H,6-7H2,1-2H3,(H2,15,16,17,18,20)
InChIKeyZQRIELCJUYFBKT-UHFFFAOYSA-N
XLogP3.12
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(3-acetylphenyl)-3-[3-(2-methoxyethylsulfanyl)-1,2,4-thiadiazol-5-yl]urea?
The IUPAC name of 1-(3-acetylphenyl)-3-[3-(2-methoxyethylsulfanyl)-1,2,4-thiadiazol-5-yl]urea (CID 44754631) is 1-(3-acetylphenyl)-3-[3-(2-methoxyethylsulfanyl)-1,2,4-thiadiazol-5-yl]urea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-[3-(2-methoxyethylsulfanyl)-1,2,4-thiadiazol-5-yl]urea?
The canonical SMILES for 1-(3-acetylphenyl)-3-[3-(2-methoxyethylsulfanyl)-1,2,4-thiadiazol-5-yl]urea is COCCSc1nsc(NC(=O)Nc2cccc(C(C)=O)c2)n1.
What is the InChIKey of 1-(3-acetylphenyl)-3-[3-(2-methoxyethylsulfanyl)-1,2,4-thiadiazol-5-yl]urea?
The InChIKey is ZQRIELCJUYFBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S2/c1-9(19)10-4-3-5-11(8-10)15-12(20)16-13-17-14(18-23-13)22-7-6-21-2/h3-5,8H,6-7H2,1-2H3,(H2,15,16,17,18,20).
What are the key properties of 1-(3-acetylphenyl)-3-[3-(2-methoxyethylsulfanyl)-1,2,4-thiadiazol-5-yl]urea?
1-(3-acetylphenyl)-3-[3-(2-methoxyethylsulfanyl)-1,2,4-thiadiazol-5-yl]urea has a molecular weight of 352.44 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-[3-(2-methoxyethylsulfanyl)-1,2,4-thiadiazol-5-yl]urea is sourced from PubChem (CID 44754631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).