1-(3-acetylphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea

C13H14N4O2S2 — CID 11198061

IUPAC1-(3-acetylphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea
SMILESCCSc1nsc(NC(=O)Nc2cccc(C(C)=O)c2)n1
InChIInChI=1S/C13H14N4O2S2/c1-3-20-13-16-12(21-17-13)15-11(19)14-10-6-4-5-9(7-10)8(2)18/h4-7H,3H2,1-2H3,(H2,14,15,16,17,19)
InChIKeySVHVIRBGQRDCIB-UHFFFAOYSA-N
MW322.42 g/mol
LogP3.50
Rot. Bonds5

About 1-(3-acetylphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea

1-(3-acetylphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea (PubChem CID 11198061) has the molecular formula C13H14N4O2S2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea
PubChem CID11198061
Molecular FormulaC13H14N4O2S2
Molecular Weight322.42 g/mol
Exact Mass322.06
IUPAC Name1-(3-acetylphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea
SMILESCCSc1nsc(NC(=O)Nc2cccc(C(C)=O)c2)n1
InChIInChI=1S/C13H14N4O2S2/c1-3-20-13-16-12(21-17-13)15-11(19)14-10-6-4-5-9(7-10)8(2)18/h4-7H,3H2,1-2H3,(H2,14,15,16,17,19)
InChIKeySVHVIRBGQRDCIB-UHFFFAOYSA-N
XLogP3.50
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-(3-acetylphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea (CID 11198061) is 1-(3-acetylphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-(3-acetylphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea is CCSc1nsc(NC(=O)Nc2cccc(C(C)=O)c2)n1.
What is the InChIKey of 1-(3-acetylphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
The InChIKey is SVHVIRBGQRDCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S2/c1-3-20-13-16-12(21-17-13)15-11(19)14-10-6-4-5-9(7-10)8(2)18/h4-7H,3H2,1-2H3,(H2,14,15,16,17,19).
What are the key properties of 1-(3-acetylphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
1-(3-acetylphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea has a molecular weight of 322.42 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 11198061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).