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

C12H12F2N4OS2 — CID 3782660

IUPAC1-(2,4-difluorophenyl)-3-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)urea
SMILESCCCSc1nsc(NC(=O)Nc2ccc(F)cc2F)n1
InChIInChI=1S/C12H12F2N4OS2/c1-2-5-20-12-17-11(21-18-12)16-10(19)15-9-4-3-7(13)6-8(9)14/h3-4,6H,2,5H2,1H3,(H2,15,16,17,18,19)
InChIKeyNMAWSBAETPOPLS-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.96
Rot. Bonds5

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

1-(2,4-difluorophenyl)-3-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)urea (PubChem CID 3782660) has the molecular formula C12H12F2N4OS2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)urea
PubChem CID3782660
Molecular FormulaC12H12F2N4OS2
Molecular Weight330.39 g/mol
Exact Mass330.04
IUPAC Name1-(2,4-difluorophenyl)-3-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)urea
SMILESCCCSc1nsc(NC(=O)Nc2ccc(F)cc2F)n1
InChIInChI=1S/C12H12F2N4OS2/c1-2-5-20-12-17-11(21-18-12)16-10(19)15-9-4-3-7(13)6-8(9)14/h3-4,6H,2,5H2,1H3,(H2,15,16,17,18,19)
InChIKeyNMAWSBAETPOPLS-UHFFFAOYSA-N
XLogP3.96
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.96
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-(3-Ethylsulfanyl-[1,2,4]thiadiazol-5-yl)-3-(3-fluoro-phenyl)-urea
CID 3765921
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-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-(2,4-difluorophenyl)-3-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)urea (CID 3782660) is 1-(2,4-difluorophenyl)-3-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)urea is CCCSc1nsc(NC(=O)Nc2ccc(F)cc2F)n1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
The InChIKey is NMAWSBAETPOPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4OS2/c1-2-5-20-12-17-11(21-18-12)16-10(19)15-9-4-3-7(13)6-8(9)14/h3-4,6H,2,5H2,1H3,(H2,15,16,17,18,19).
What are the key properties of 1-(2,4-difluorophenyl)-3-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
1-(2,4-difluorophenyl)-3-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)urea has a molecular weight of 330.39 g/mol, XLogP of 3.96, 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-propylsulfanyl-1,2,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 3782660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).