1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)thiourea

C12H12F6N2OS — CID 59050759

IUPAC1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)thiourea
SMILESOCCNC(=S)NCc1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C12H12F6N2OS/c13-11(14,15)8-1-2-9(12(16,17)18)7(5-8)6-20-10(22)19-3-4-21/h1-2,5,21H,3-4,6H2,(H2,19,20,22)
InChIKeyQMFPMWLIILENJO-UHFFFAOYSA-N
MW346.30 g/mol
LogP2.68
Rot. Bonds4

About 1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)thiourea

1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)thiourea (PubChem CID 59050759) has the molecular formula C12H12F6N2OS and a molecular weight of 346.30 g/mol. Its IUPAC name is 1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)thiourea.

Molecular Properties

Compound Name1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)thiourea
PubChem CID59050759
Molecular FormulaC12H12F6N2OS
Molecular Weight346.30 g/mol
Exact Mass346.06
IUPAC Name1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)thiourea
SMILESOCCNC(=S)NCc1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C12H12F6N2OS/c13-11(14,15)8-1-2-9(12(16,17)18)7(5-8)6-20-10(22)19-3-4-21/h1-2,5,21H,3-4,6H2,(H2,19,20,22)
InChIKeyQMFPMWLIILENJO-UHFFFAOYSA-N
XLogP2.68
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)thiourea?
The IUPAC name of 1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)thiourea (CID 59050759) is 1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)thiourea.
What is the SMILES notation for 1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)thiourea?
The canonical SMILES for 1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)thiourea is OCCNC(=S)NCc1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of 1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)thiourea?
The InChIKey is QMFPMWLIILENJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6N2OS/c13-11(14,15)8-1-2-9(12(16,17)18)7(5-8)6-20-10(22)19-3-4-21/h1-2,5,21H,3-4,6H2,(H2,19,20,22).
What are the key properties of 1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)thiourea?
1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)thiourea has a molecular weight of 346.30 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)thiourea is sourced from PubChem (CID 59050759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).