3-[3-(3-chlorophenyl)-1,2,4-thiadiazol-5-yl]-1-methyl-1-(2,2,2-trifluoroethyl)urea

C12H10ClF3N4OS — CID 167836573

IUPAC3-[3-(3-chlorophenyl)-1,2,4-thiadiazol-5-yl]-1-methyl-1-(2,2,2-trifluoroethyl)urea
SMILESCN(CC(F)(F)F)C(=O)Nc1nc(-c2cccc(Cl)c2)ns1
InChIInChI=1S/C12H10ClF3N4OS/c1-20(6-12(14,15)16)11(21)18-10-17-9(19-22-10)7-3-2-4-8(13)5-7/h2-5H,6H2,1H3,(H,17,18,19,21)
InChIKeyOOLRWKBRSCCZKN-UHFFFAOYSA-N
MW350.75 g/mol
LogP3.88
Rot. Bonds3

About 3-[3-(3-chlorophenyl)-1,2,4-thiadiazol-5-yl]-1-methyl-1-(2,2,2-trifluoroethyl)urea

3-[3-(3-chlorophenyl)-1,2,4-thiadiazol-5-yl]-1-methyl-1-(2,2,2-trifluoroethyl)urea (PubChem CID 167836573) has the molecular formula C12H10ClF3N4OS and a molecular weight of 350.75 g/mol. Its IUPAC name is 3-[3-(3-chlorophenyl)-1,2,4-thiadiazol-5-yl]-1-methyl-1-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name3-[3-(3-chlorophenyl)-1,2,4-thiadiazol-5-yl]-1-methyl-1-(2,2,2-trifluoroethyl)urea
PubChem CID167836573
Molecular FormulaC12H10ClF3N4OS
Molecular Weight350.75 g/mol
Exact Mass350.02
IUPAC Name3-[3-(3-chlorophenyl)-1,2,4-thiadiazol-5-yl]-1-methyl-1-(2,2,2-trifluoroethyl)urea
SMILESCN(CC(F)(F)F)C(=O)Nc1nc(-c2cccc(Cl)c2)ns1
InChIInChI=1S/C12H10ClF3N4OS/c1-20(6-12(14,15)16)11(21)18-10-17-9(19-22-10)7-3-2-4-8(13)5-7/h2-5H,6H2,1H3,(H,17,18,19,21)
InChIKeyOOLRWKBRSCCZKN-UHFFFAOYSA-N
XLogP3.88
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.75
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-(3-chlorophenyl)-1,2,4-thiadiazol-5-yl]-1-methyl-1-(2,2,2-trifluoroethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chlorophenyl)-1,2,4-thiadiazol-5-yl]-1-methyl-1-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 3-[3-(3-chlorophenyl)-1,2,4-thiadiazol-5-yl]-1-methyl-1-(2,2,2-trifluoroethyl)urea (CID 167836573) is 3-[3-(3-chlorophenyl)-1,2,4-thiadiazol-5-yl]-1-methyl-1-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 3-[3-(3-chlorophenyl)-1,2,4-thiadiazol-5-yl]-1-methyl-1-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 3-[3-(3-chlorophenyl)-1,2,4-thiadiazol-5-yl]-1-methyl-1-(2,2,2-trifluoroethyl)urea is CN(CC(F)(F)F)C(=O)Nc1nc(-c2cccc(Cl)c2)ns1.
What is the InChIKey of 3-[3-(3-chlorophenyl)-1,2,4-thiadiazol-5-yl]-1-methyl-1-(2,2,2-trifluoroethyl)urea?
The InChIKey is OOLRWKBRSCCZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N4OS/c1-20(6-12(14,15)16)11(21)18-10-17-9(19-22-10)7-3-2-4-8(13)5-7/h2-5H,6H2,1H3,(H,17,18,19,21).
What are the key properties of 3-[3-(3-chlorophenyl)-1,2,4-thiadiazol-5-yl]-1-methyl-1-(2,2,2-trifluoroethyl)urea?
3-[3-(3-chlorophenyl)-1,2,4-thiadiazol-5-yl]-1-methyl-1-(2,2,2-trifluoroethyl)urea has a molecular weight of 350.75 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chlorophenyl)-1,2,4-thiadiazol-5-yl]-1-methyl-1-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 167836573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).