1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)thiourea

C11H12F4N2OS — CID 59050758

IUPAC1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)thiourea
SMILESOCCNC(=S)NCc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C11H12F4N2OS/c12-9-3-1-2-8(11(13,14)15)7(9)6-17-10(19)16-4-5-18/h1-3,18H,4-6H2,(H2,16,17,19)
InChIKeyBLPAVGGWTWLMJV-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.80
Rot. Bonds4

About 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)thiourea

1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)thiourea (PubChem CID 59050758) has the molecular formula C11H12F4N2OS and a molecular weight of 296.29 g/mol. Its IUPAC name is 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)thiourea.

Molecular Properties

Compound Name1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)thiourea
PubChem CID59050758
Molecular FormulaC11H12F4N2OS
Molecular Weight296.29 g/mol
Exact Mass296.06
IUPAC Name1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)thiourea
SMILESOCCNC(=S)NCc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C11H12F4N2OS/c12-9-3-1-2-8(11(13,14)15)7(9)6-17-10(19)16-4-5-18/h1-3,18H,4-6H2,(H2,16,17,19)
InChIKeyBLPAVGGWTWLMJV-UHFFFAOYSA-N
XLogP1.80
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N'-(2-hydroxyethyl)thiourea
CID 2731003
1,1,1-Trifluoro-3-[[[2-(trifluoromethyl)phenyl]methyl]amino]-2-propanol
CID 2783073
1-(2-Hydroxyethyl)-3-(2-phenylethyl)thiourea
CID 2166227
3-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-(hydroxymethyl)-1H-imidazole-2-thione
CID 171715904
N-{[(2-hydroxyethyl)amino]carbonyl}benzenecarbothioamide
CID 2214048
1-(2-Hydroxyethyl)-3-[(4-methylphenyl)methyl]thiourea
CID 2737944
2-{[2-(Trifluoromethyl)benzyl]amino}ethanol
CID 1814897
2-({[2-(Trifluoromethyl)phenyl]methyl}amino)ethan-1-ol hydrochloride
CID 2968939
2-({[4-Fluoro-2-(trifluoromethyl)phenyl]methyl}amino)ethan-1-ol
CID 81646402
Thiourea, N-[(4-fluorophenyl)methyl]-N'-(2-hydroxyethyl)-
CID 9856008
1-[(2-Fluoro-3-iodophenyl)methyl]-3-(2-hydroxyethyl)thiourea
CID 10269522
Thiourea, N-[(2-fluoro-3-methylphenyl)methyl]-N'-(2-hydroxyethyl)-
CID 10444417

Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)thiourea?
The IUPAC name of 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)thiourea (CID 59050758) is 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)thiourea.
What is the SMILES notation for 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)thiourea?
The canonical SMILES for 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)thiourea is OCCNC(=S)NCc1c(F)cccc1C(F)(F)F.
What is the InChIKey of 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)thiourea?
The InChIKey is BLPAVGGWTWLMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4N2OS/c12-9-3-1-2-8(11(13,14)15)7(9)6-17-10(19)16-4-5-18/h1-3,18H,4-6H2,(H2,16,17,19).
What are the key properties of 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)thiourea?
1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)thiourea has a molecular weight of 296.29 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)thiourea is sourced from PubChem (CID 59050758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).