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

C11H9F3N4OS2 — CID 3765917

IUPAC1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESCSc1nsc(NC(=O)Nc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C11H9F3N4OS2/c1-20-10-17-9(21-18-10)16-8(19)15-7-5-3-2-4-6(7)11(12,13)14/h2-5H,1H3,(H2,15,16,17,18,19)
InChIKeySFWDJUOOIBCVLC-UHFFFAOYSA-N
MW334.35 g/mol
LogP3.92
Rot. Bonds3

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

1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 3765917) has the molecular formula C11H9F3N4OS2 and a molecular weight of 334.35 g/mol. Its IUPAC name is 1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID3765917
Molecular FormulaC11H9F3N4OS2
Molecular Weight334.35 g/mol
Exact Mass334.02
IUPAC Name1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESCSc1nsc(NC(=O)Nc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C11H9F3N4OS2/c1-20-10-17-9(21-18-10)16-8(19)15-7-5-3-2-4-6(7)11(12,13)14/h2-5H,1H3,(H2,15,16,17,18,19)
InChIKeySFWDJUOOIBCVLC-UHFFFAOYSA-N
XLogP3.92
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-Chloro-2-(trifluoromethyl)phenyl]-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea
CID 4990243
1-(3-Ethylsulfanyl-[1,2,4]thiadiazol-5-yl)-3-(3-fluoro-phenyl)-urea
CID 3765921
1-(4-Iodophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea
CID 155523616
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea
CID 155541768
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
3-amino-N-(4-methylphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazole-4-carboxamide
CID 1489723
1-(2,4-Difluoro-phenyl)-3-(3-propylsulfanyl-[1,2,4]thiadiazol-5-yl)-urea
CID 3782660
N-(4-Fluorophenyl)-N'-(3-(2-propen-1-ylthio)-1,2,4-thiadiazol-5-yl)urea
CID 3671778
1-(2,4-Difluorophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea
CID 3671791
1-(3-Fluorophenyl)-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)urea
CID 43817222

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[2-(trifluoromethyl)phenyl]urea (CID 3765917) is 1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[2-(trifluoromethyl)phenyl]urea is CSc1nsc(NC(=O)Nc2ccccc2C(F)(F)F)n1.
What is the InChIKey of 1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is SFWDJUOOIBCVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4OS2/c1-20-10-17-9(21-18-10)16-8(19)15-7-5-3-2-4-6(7)11(12,13)14/h2-5H,1H3,(H2,15,16,17,18,19).
What are the key properties of 1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[2-(trifluoromethyl)phenyl]urea?
1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 334.35 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 3765917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).