1-ethyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea

C9H13F3N4OS — CID 19583421

IUPAC1-ethyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
SMILESCCNC(=S)Nc1cnn(COCC(F)(F)F)c1
InChIInChI=1S/C9H13F3N4OS/c1-2-13-8(18)15-7-3-14-16(4-7)6-17-5-9(10,11)12/h3-4H,2,5-6H2,1H3,(H2,13,15,18)
InChIKeyPIKGLROQFVMYCJ-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.73
Rot. Bonds5

About 1-ethyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea

1-ethyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea (PubChem CID 19583421) has the molecular formula C9H13F3N4OS and a molecular weight of 282.29 g/mol. Its IUPAC name is 1-ethyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
PubChem CID19583421
Molecular FormulaC9H13F3N4OS
Molecular Weight282.29 g/mol
Exact Mass282.08
IUPAC Name1-ethyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
SMILESCCNC(=S)Nc1cnn(COCC(F)(F)F)c1
InChIInChI=1S/C9H13F3N4OS/c1-2-13-8(18)15-7-3-14-16(4-7)6-17-5-9(10,11)12/h3-4H,2,5-6H2,1H3,(H2,13,15,18)
InChIKeyPIKGLROQFVMYCJ-UHFFFAOYSA-N
XLogP1.73
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-ethyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea 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-ethyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The IUPAC name of 1-ethyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea (CID 19583421) is 1-ethyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-ethyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The canonical SMILES for 1-ethyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea is CCNC(=S)Nc1cnn(COCC(F)(F)F)c1.
What is the InChIKey of 1-ethyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The InChIKey is PIKGLROQFVMYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4OS/c1-2-13-8(18)15-7-3-14-16(4-7)6-17-5-9(10,11)12/h3-4H,2,5-6H2,1H3,(H2,13,15,18).
What are the key properties of 1-ethyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
1-ethyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea has a molecular weight of 282.29 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea is sourced from PubChem (CID 19583421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).