1-(2-hydroxyethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea

C11H13F3N2OS — CID 12622963

IUPAC1-(2-hydroxyethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea
SMILESOCCNC(=S)NCc1ccccc1C(F)(F)F
InChIInChI=1S/C11H13F3N2OS/c12-11(13,14)9-4-2-1-3-8(9)7-16-10(18)15-5-6-17/h1-4,17H,5-7H2,(H2,15,16,18)
InChIKeyWKIWREUDQBSMAB-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.66
Rot. Bonds4

About 1-(2-hydroxyethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea

1-(2-hydroxyethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea (PubChem CID 12622963) has the molecular formula C11H13F3N2OS and a molecular weight of 278.30 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea
PubChem CID12622963
Molecular FormulaC11H13F3N2OS
Molecular Weight278.30 g/mol
Exact Mass278.07
IUPAC Name1-(2-hydroxyethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea
SMILESOCCNC(=S)NCc1ccccc1C(F)(F)F
InChIInChI=1S/C11H13F3N2OS/c12-11(13,14)9-4-2-1-3-8(9)7-16-10(18)15-5-6-17/h1-4,17H,5-7H2,(H2,15,16,18)
InChIKeyWKIWREUDQBSMAB-UHFFFAOYSA-N
XLogP1.66
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-hydroxyethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]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-(2-hydroxyethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea?
The IUPAC name of 1-(2-hydroxyethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea (CID 12622963) is 1-(2-hydroxyethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea is OCCNC(=S)NCc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea?
The InChIKey is WKIWREUDQBSMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2OS/c12-11(13,14)9-4-2-1-3-8(9)7-16-10(18)15-5-6-17/h1-4,17H,5-7H2,(H2,15,16,18).
What are the key properties of 1-(2-hydroxyethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea?
1-(2-hydroxyethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea has a molecular weight of 278.30 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 12622963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).