1-[2-chloro-6-(trifluoromethyl)phenyl]-3-(3-ethyl-1,3-thiazolidin-2-ylidene)urea

C13H13ClF3N3OS — CID 54190815

IUPAC1-[2-chloro-6-(trifluoromethyl)phenyl]-3-(3-ethyl-1,3-thiazolidin-2-ylidene)urea
SMILESCCN1CCSC1=NC(=O)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C13H13ClF3N3OS/c1-2-20-6-7-22-12(20)19-11(21)18-10-8(13(15,16)17)4-3-5-9(10)14/h3-5H,2,6-7H2,1H3,(H,18,21)
InChIKeyPIJOLLVGLWKRPA-UHFFFAOYSA-N
MW351.78 g/mol
LogP4.32
Rot. Bonds2

About 1-[2-chloro-6-(trifluoromethyl)phenyl]-3-(3-ethyl-1,3-thiazolidin-2-ylidene)urea

1-[2-chloro-6-(trifluoromethyl)phenyl]-3-(3-ethyl-1,3-thiazolidin-2-ylidene)urea (PubChem CID 54190815) has the molecular formula C13H13ClF3N3OS and a molecular weight of 351.78 g/mol. Its IUPAC name is 1-[2-chloro-6-(trifluoromethyl)phenyl]-3-(3-ethyl-1,3-thiazolidin-2-ylidene)urea.

Molecular Properties

Compound Name1-[2-chloro-6-(trifluoromethyl)phenyl]-3-(3-ethyl-1,3-thiazolidin-2-ylidene)urea
PubChem CID54190815
Molecular FormulaC13H13ClF3N3OS
Molecular Weight351.78 g/mol
Exact Mass351.04
IUPAC Name1-[2-chloro-6-(trifluoromethyl)phenyl]-3-(3-ethyl-1,3-thiazolidin-2-ylidene)urea
SMILESCCN1CCSC1=NC(=O)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C13H13ClF3N3OS/c1-2-20-6-7-22-12(20)19-11(21)18-10-8(13(15,16)17)4-3-5-9(10)14/h3-5H,2,6-7H2,1H3,(H,18,21)
InChIKeyPIJOLLVGLWKRPA-UHFFFAOYSA-N
XLogP4.32
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.78
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[2-chloro-6-(trifluoromethyl)phenyl]-3-(3-ethyl-1,3-thiazolidin-2-ylidene)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 1-[2-chloro-6-(trifluoromethyl)phenyl]-3-(3-ethyl-1,3-thiazolidin-2-ylidene)urea?
The IUPAC name of 1-[2-chloro-6-(trifluoromethyl)phenyl]-3-(3-ethyl-1,3-thiazolidin-2-ylidene)urea (CID 54190815) is 1-[2-chloro-6-(trifluoromethyl)phenyl]-3-(3-ethyl-1,3-thiazolidin-2-ylidene)urea.
What is the SMILES notation for 1-[2-chloro-6-(trifluoromethyl)phenyl]-3-(3-ethyl-1,3-thiazolidin-2-ylidene)urea?
The canonical SMILES for 1-[2-chloro-6-(trifluoromethyl)phenyl]-3-(3-ethyl-1,3-thiazolidin-2-ylidene)urea is CCN1CCSC1=NC(=O)Nc1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of 1-[2-chloro-6-(trifluoromethyl)phenyl]-3-(3-ethyl-1,3-thiazolidin-2-ylidene)urea?
The InChIKey is PIJOLLVGLWKRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3OS/c1-2-20-6-7-22-12(20)19-11(21)18-10-8(13(15,16)17)4-3-5-9(10)14/h3-5H,2,6-7H2,1H3,(H,18,21).
What are the key properties of 1-[2-chloro-6-(trifluoromethyl)phenyl]-3-(3-ethyl-1,3-thiazolidin-2-ylidene)urea?
1-[2-chloro-6-(trifluoromethyl)phenyl]-3-(3-ethyl-1,3-thiazolidin-2-ylidene)urea has a molecular weight of 351.78 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-(trifluoromethyl)phenyl]-3-(3-ethyl-1,3-thiazolidin-2-ylidene)urea is sourced from PubChem (CID 54190815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).