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

C13H14N4O2S2 — CID 43817221

IUPAC1-(2-methoxyphenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea
SMILESC=CCSc1nsc(NC(=O)Nc2ccccc2OC)n1
InChIInChI=1S/C13H14N4O2S2/c1-3-8-20-13-16-12(21-17-13)15-11(18)14-9-6-4-5-7-10(9)19-2/h3-7H,1,8H2,2H3,(H2,14,15,16,17,18)
InChIKeyPFNXQOPQYKNUOC-UHFFFAOYSA-N
MW322.42 g/mol
LogP3.47
Rot. Bonds6

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

1-(2-methoxyphenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea (PubChem CID 43817221) has the molecular formula C13H14N4O2S2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea
PubChem CID43817221
Molecular FormulaC13H14N4O2S2
Molecular Weight322.42 g/mol
Exact Mass322.06
IUPAC Name1-(2-methoxyphenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea
SMILESC=CCSc1nsc(NC(=O)Nc2ccccc2OC)n1
InChIInChI=1S/C13H14N4O2S2/c1-3-8-20-13-16-12(21-17-13)15-11(18)14-9-6-4-5-7-10(9)19-2/h3-7H,1,8H2,2H3,(H2,14,15,16,17,18)
InChIKeyPFNXQOPQYKNUOC-UHFFFAOYSA-N
XLogP3.47
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-(2-methoxyphenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea (CID 43817221) is 1-(2-methoxyphenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea is C=CCSc1nsc(NC(=O)Nc2ccccc2OC)n1.
What is the InChIKey of 1-(2-methoxyphenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
The InChIKey is PFNXQOPQYKNUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S2/c1-3-8-20-13-16-12(21-17-13)15-11(18)14-9-6-4-5-7-10(9)19-2/h3-7H,1,8H2,2H3,(H2,14,15,16,17,18).
What are the key properties of 1-(2-methoxyphenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
1-(2-methoxyphenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea has a molecular weight of 322.42 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 43817221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).