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

C13H16N4O3S2 — CID 46249603

IUPAC1-(3,4-dimethoxyphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea
SMILESCCSc1nsc(NC(=O)Nc2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C13H16N4O3S2/c1-4-21-13-16-12(22-17-13)15-11(18)14-8-5-6-9(19-2)10(7-8)20-3/h5-7H,4H2,1-3H3,(H2,14,15,16,17,18)
InChIKeySESGLQJLGZFROU-UHFFFAOYSA-N
MW340.43 g/mol
LogP3.31
Rot. Bonds6

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

1-(3,4-dimethoxyphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea (PubChem CID 46249603) has the molecular formula C13H16N4O3S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea
PubChem CID46249603
Molecular FormulaC13H16N4O3S2
Molecular Weight340.43 g/mol
Exact Mass340.07
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea
SMILESCCSc1nsc(NC(=O)Nc2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C13H16N4O3S2/c1-4-21-13-16-12(22-17-13)15-11(18)14-8-5-6-9(19-2)10(7-8)20-3/h5-7H,4H2,1-3H3,(H2,14,15,16,17,18)
InChIKeySESGLQJLGZFROU-UHFFFAOYSA-N
XLogP3.31
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea (CID 46249603) is 1-(3,4-dimethoxyphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea is CCSc1nsc(NC(=O)Nc2ccc(OC)c(OC)c2)n1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
The InChIKey is SESGLQJLGZFROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S2/c1-4-21-13-16-12(22-17-13)15-11(18)14-8-5-6-9(19-2)10(7-8)20-3/h5-7H,4H2,1-3H3,(H2,14,15,16,17,18).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
1-(3,4-dimethoxyphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea has a molecular weight of 340.43 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 46249603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).