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

C11H11FN4OS2 — CID 3765921

IUPAC1-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-(3-fluorophenyl)urea
SMILESCCSc1nsc(NC(=O)Nc2cccc(F)c2)n1
InChIInChI=1S/C11H11FN4OS2/c1-2-18-11-15-10(19-16-11)14-9(17)13-8-5-3-4-7(12)6-8/h3-6H,2H2,1H3,(H2,13,14,15,16,17)
InChIKeyBFKGAYAKPZQXFE-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.43
Rot. Bonds4

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

1-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-(3-fluorophenyl)urea (PubChem CID 3765921) has the molecular formula C11H11FN4OS2 and a molecular weight of 298.37 g/mol. Its IUPAC name is 1-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-(3-fluorophenyl)urea
PubChem CID3765921
Molecular FormulaC11H11FN4OS2
Molecular Weight298.37 g/mol
Exact Mass298.04
IUPAC Name1-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-(3-fluorophenyl)urea
SMILESCCSc1nsc(NC(=O)Nc2cccc(F)c2)n1
InChIInChI=1S/C11H11FN4OS2/c1-2-18-11-15-10(19-16-11)14-9(17)13-8-5-3-4-7(12)6-8/h3-6H,2H2,1H3,(H2,13,14,15,16,17)
InChIKeyBFKGAYAKPZQXFE-UHFFFAOYSA-N
XLogP3.43
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Chlorophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea
CID 4990240
N-(2-fluorophenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
CID 4225961
N-(2,4-difluorophenyl)-2-{[3-(methylsulfanyl)-1,2,4-thiadiazol-5-yl]sulfanyl}acetamide
CID 5300482
1-(4-Iodophenyl)-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)urea
CID 155521343
1-(4-Iodophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea
CID 155523616
1-(4-Iodophenyl)-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea
CID 155533878
1-(4-Bromophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea
CID 155535018
1-(4-Bromophenyl)-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)urea
CID 155551374
N-(4-fluorophenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
CID 1855756
1-(3-Ethylsulfanyl-[1,2,4]thiadiazol-5-yl)-3-(2-fluoro-phenyl)-urea
CID 3765920
1-(2,4-Difluoro-phenyl)-3-(3-ethylsulfanyl-[1,2,4]thiadiazol-5-yl)-urea
CID 3765924
N-[3-(methylthio)-1,2,4-thiadiazol-5-yl]-N'-phenylurea
CID 1235107

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-(3-fluorophenyl)urea?
The IUPAC name of 1-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-(3-fluorophenyl)urea (CID 3765921) is 1-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-(3-fluorophenyl)urea is CCSc1nsc(NC(=O)Nc2cccc(F)c2)n1.
What is the InChIKey of 1-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-(3-fluorophenyl)urea?
The InChIKey is BFKGAYAKPZQXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4OS2/c1-2-18-11-15-10(19-16-11)14-9(17)13-8-5-3-4-7(12)6-8/h3-6H,2H2,1H3,(H2,13,14,15,16,17).
What are the key properties of 1-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-(3-fluorophenyl)urea?
1-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-(3-fluorophenyl)urea has a molecular weight of 298.37 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-(3-fluorophenyl)urea is sourced from PubChem (CID 3765921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).