1-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[4-(trifluoromethyl)phenyl]urea

C13H11F3N4OS2 — CID 3671790

IUPAC1-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESC=CCSc1nsc(NC(=O)Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C13H11F3N4OS2/c1-2-7-22-12-19-11(23-20-12)18-10(21)17-9-5-3-8(4-6-9)13(14,15)16/h2-6H,1,7H2,(H2,17,18,19,20,21)
InChIKeyWXQNVUKJPDJPSW-UHFFFAOYSA-N
MW360.39 g/mol
LogP4.48
Rot. Bonds5

About 1-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[4-(trifluoromethyl)phenyl]urea

1-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 3671790) has the molecular formula C13H11F3N4OS2 and a molecular weight of 360.39 g/mol. Its IUPAC name is 1-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID3671790
Molecular FormulaC13H11F3N4OS2
Molecular Weight360.39 g/mol
Exact Mass360.03
IUPAC Name1-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESC=CCSc1nsc(NC(=O)Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C13H11F3N4OS2/c1-2-7-22-12-19-11(23-20-12)18-10(21)17-9-5-3-8(4-6-9)13(14,15)16/h2-6H,1,7H2,(H2,17,18,19,20,21)
InChIKeyWXQNVUKJPDJPSW-UHFFFAOYSA-N
XLogP4.48
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[4-(trifluoromethyl)phenyl]urea (CID 3671790) is 1-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[4-(trifluoromethyl)phenyl]urea is C=CCSc1nsc(NC(=O)Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 1-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is WXQNVUKJPDJPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4OS2/c1-2-7-22-12-19-11(23-20-12)18-10(21)17-9-5-3-8(4-6-9)13(14,15)16/h2-6H,1,7H2,(H2,17,18,19,20,21).
What are the key properties of 1-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[4-(trifluoromethyl)phenyl]urea?
1-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 360.39 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 3671790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).