1-(3-methoxyphenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea

C13H16N4O2S2 — CID 2895211

IUPAC1-(3-methoxyphenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCCSc1nnc(NC(=O)Nc2cccc(OC)c2)s1
InChIInChI=1S/C13H16N4O2S2/c1-3-7-20-13-17-16-12(21-13)15-11(18)14-9-5-4-6-10(8-9)19-2/h4-6,8H,3,7H2,1-2H3,(H2,14,15,16,18)
InChIKeyGLWYJQZCTHQVRG-UHFFFAOYSA-N
MW324.43 g/mol
LogP3.69
Rot. Bonds6

About 1-(3-methoxyphenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea

1-(3-methoxyphenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 2895211) has the molecular formula C13H16N4O2S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID2895211
Molecular FormulaC13H16N4O2S2
Molecular Weight324.43 g/mol
Exact Mass324.07
IUPAC Name1-(3-methoxyphenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCCSc1nnc(NC(=O)Nc2cccc(OC)c2)s1
InChIInChI=1S/C13H16N4O2S2/c1-3-7-20-13-17-16-12(21-13)15-11(18)14-9-5-4-6-10(8-9)19-2/h4-6,8H,3,7H2,1-2H3,(H2,14,15,16,18)
InChIKeyGLWYJQZCTHQVRG-UHFFFAOYSA-N
XLogP3.69
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-(3-methoxyphenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea (CID 2895211) is 1-(3-methoxyphenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea is CCCSc1nnc(NC(=O)Nc2cccc(OC)c2)s1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is GLWYJQZCTHQVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S2/c1-3-7-20-13-17-16-12(21-13)15-11(18)14-9-5-4-6-10(8-9)19-2/h4-6,8H,3,7H2,1-2H3,(H2,14,15,16,18).
What are the key properties of 1-(3-methoxyphenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
1-(3-methoxyphenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 324.43 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 2895211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).