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

C12H10F2N4OS2 — CID 3671791

IUPAC1-(2,4-difluorophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea
SMILESC=CCSc1nsc(NC(=O)Nc2ccc(F)cc2F)n1
InChIInChI=1S/C12H10F2N4OS2/c1-2-5-20-12-17-11(21-18-12)16-10(19)15-9-4-3-7(13)6-8(9)14/h2-4,6H,1,5H2,(H2,15,16,17,18,19)
InChIKeyZSEGABWUJLTOFK-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.74
Rot. Bonds5

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

1-(2,4-difluorophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea (PubChem CID 3671791) has the molecular formula C12H10F2N4OS2 and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea
PubChem CID3671791
Molecular FormulaC12H10F2N4OS2
Molecular Weight328.37 g/mol
Exact Mass328.03
IUPAC Name1-(2,4-difluorophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea
SMILESC=CCSc1nsc(NC(=O)Nc2ccc(F)cc2F)n1
InChIInChI=1S/C12H10F2N4OS2/c1-2-5-20-12-17-11(21-18-12)16-10(19)15-9-4-3-7(13)6-8(9)14/h2-4,6H,1,5H2,(H2,15,16,17,18,19)
InChIKeyZSEGABWUJLTOFK-UHFFFAOYSA-N
XLogP3.74
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.74
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-(2,4-difluorophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea (CID 3671791) is 1-(2,4-difluorophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea is C=CCSc1nsc(NC(=O)Nc2ccc(F)cc2F)n1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
The InChIKey is ZSEGABWUJLTOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N4OS2/c1-2-5-20-12-17-11(21-18-12)16-10(19)15-9-4-3-7(13)6-8(9)14/h2-4,6H,1,5H2,(H2,15,16,17,18,19).
What are the key properties of 1-(2,4-difluorophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
1-(2,4-difluorophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea has a molecular weight of 328.37 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 3671791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).