1-[3-(hydroxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)thiourea

C10H11F3N2OS — CID 21298721

IUPAC1-[3-(hydroxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)thiourea
SMILESOCc1cccc(NC(=S)NCC(F)(F)F)c1
InChIInChI=1S/C10H11F3N2OS/c11-10(12,13)6-14-9(17)15-8-3-1-2-7(4-8)5-16/h1-4,16H,5-6H2,(H2,14,15,17)
InChIKeyRASDFQMHBZCXKT-UHFFFAOYSA-N
MW264.27 g/mol
LogP2.03
Rot. Bonds3

About 1-[3-(hydroxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)thiourea

1-[3-(hydroxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)thiourea (PubChem CID 21298721) has the molecular formula C10H11F3N2OS and a molecular weight of 264.27 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)thiourea.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)thiourea
PubChem CID21298721
Molecular FormulaC10H11F3N2OS
Molecular Weight264.27 g/mol
Exact Mass264.05
IUPAC Name1-[3-(hydroxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)thiourea
SMILESOCc1cccc(NC(=S)NCC(F)(F)F)c1
InChIInChI=1S/C10H11F3N2OS/c11-10(12,13)6-14-9(17)15-8-3-1-2-7(4-8)5-16/h1-4,16H,5-6H2,(H2,14,15,17)
InChIKeyRASDFQMHBZCXKT-UHFFFAOYSA-N
XLogP2.03
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[3-(hydroxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)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-[3-(hydroxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)thiourea?
The IUPAC name of 1-[3-(hydroxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)thiourea (CID 21298721) is 1-[3-(hydroxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)thiourea.
What is the SMILES notation for 1-[3-(hydroxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)thiourea?
The canonical SMILES for 1-[3-(hydroxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)thiourea is OCc1cccc(NC(=S)NCC(F)(F)F)c1.
What is the InChIKey of 1-[3-(hydroxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)thiourea?
The InChIKey is RASDFQMHBZCXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2OS/c11-10(12,13)6-14-9(17)15-8-3-1-2-7(4-8)5-16/h1-4,16H,5-6H2,(H2,14,15,17).
What are the key properties of 1-[3-(hydroxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)thiourea?
1-[3-(hydroxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)thiourea has a molecular weight of 264.27 g/mol, XLogP of 2.03, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)thiourea is sourced from PubChem (CID 21298721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).