1-(3-fluorophenyl)-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)urea

C12H9FN4OS2 — CID 43817222

IUPAC1-(3-fluorophenyl)-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)urea
SMILESC#CCSc1nsc(NC(=O)Nc2cccc(F)c2)n1
InChIInChI=1S/C12H9FN4OS2/c1-2-6-19-12-16-11(20-17-12)15-10(18)14-9-5-3-4-8(13)7-9/h1,3-5,7H,6H2,(H2,14,15,16,17,18)
InChIKeyZYYYCSSHGLORBX-UHFFFAOYSA-N
MW308.36 g/mol
LogP3.05
Rot. Bonds4

About 1-(3-fluorophenyl)-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)urea

1-(3-fluorophenyl)-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)urea (PubChem CID 43817222) has the molecular formula C12H9FN4OS2 and a molecular weight of 308.36 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)urea
PubChem CID43817222
Molecular FormulaC12H9FN4OS2
Molecular Weight308.36 g/mol
Exact Mass308.02
IUPAC Name1-(3-fluorophenyl)-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)urea
SMILESC#CCSc1nsc(NC(=O)Nc2cccc(F)c2)n1
InChIInChI=1S/C12H9FN4OS2/c1-2-6-19-12-16-11(20-17-12)15-10(18)14-9-5-3-4-8(13)7-9/h1,3-5,7H,6H2,(H2,14,15,16,17,18)
InChIKeyZYYYCSSHGLORBX-UHFFFAOYSA-N
XLogP3.05
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-(3-fluorophenyl)-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)urea (CID 43817222) is 1-(3-fluorophenyl)-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)urea is C#CCSc1nsc(NC(=O)Nc2cccc(F)c2)n1.
What is the InChIKey of 1-(3-fluorophenyl)-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
The InChIKey is ZYYYCSSHGLORBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4OS2/c1-2-6-19-12-16-11(20-17-12)15-10(18)14-9-5-3-4-8(13)7-9/h1,3-5,7H,6H2,(H2,14,15,16,17,18).
What are the key properties of 1-(3-fluorophenyl)-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
1-(3-fluorophenyl)-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)urea has a molecular weight of 308.36 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 43817222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).