[4-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-6-yl]thiourea

C11H11F3N2O2S — CID 169360088

IUPAC[4-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-6-yl]thiourea
SMILESNC(=S)Nc1ccc2c(c1)C(O)CC(C(F)(F)F)O2
InChIInChI=1S/C11H11F3N2O2S/c12-11(13,14)9-4-7(17)6-3-5(16-10(15)19)1-2-8(6)18-9/h1-3,7,9,17H,4H2,(H3,15,16,19)
InChIKeyZSTPOAMPKJGPDF-UHFFFAOYSA-N
MW292.28 g/mol
LogP2.09
Rot. Bonds1

About [4-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-6-yl]thiourea

[4-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-6-yl]thiourea (PubChem CID 169360088) has the molecular formula C11H11F3N2O2S and a molecular weight of 292.28 g/mol. Its IUPAC name is [4-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-6-yl]thiourea.

Molecular Properties

Compound Name[4-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-6-yl]thiourea
PubChem CID169360088
Molecular FormulaC11H11F3N2O2S
Molecular Weight292.28 g/mol
Exact Mass292.05
IUPAC Name[4-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-6-yl]thiourea
SMILESNC(=S)Nc1ccc2c(c1)C(O)CC(C(F)(F)F)O2
InChIInChI=1S/C11H11F3N2O2S/c12-11(13,14)9-4-7(17)6-3-5(16-10(15)19)1-2-8(6)18-9/h1-3,7,9,17H,4H2,(H3,15,16,19)
InChIKeyZSTPOAMPKJGPDF-UHFFFAOYSA-N
XLogP2.09
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S)-6-chloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-ol
CID 42558642
3-[[4-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-6-yl]amino]propane-1,2-diol
CID 168593700
(2R,4R)-6-chloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-4-thiol
CID 57361832
[3-chloro-4-(trifluoromethyl)phenyl]thiourea
CID 152709194
(3-amino-4-bromophenyl)thiourea
CID 91875495
methyl 4-(carbamothioylamino)-2-(trifluoromethyl)benzoate
CID 169356881
[4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]thiourea
CID 169359443
(3-fluoro-4-methylphenyl)thiourea
CID 7131234
(4-chloro-3-methylphenyl)thiourea
CID 88635123
[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 169357597
(2R,4R)-2,6-dimethyl-3,4-dihydro-2H-chromen-4-ol
CID 124573509
(4S)-2-ethyl-6-fluoro-3,4-dihydro-2H-chromen-4-ol
CID 104948099

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-6-yl]thiourea?
The IUPAC name of [4-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-6-yl]thiourea (CID 169360088) is [4-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-6-yl]thiourea.
What is the SMILES notation for [4-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-6-yl]thiourea?
The canonical SMILES for [4-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-6-yl]thiourea is NC(=S)Nc1ccc2c(c1)C(O)CC(C(F)(F)F)O2.
What is the InChIKey of [4-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-6-yl]thiourea?
The InChIKey is ZSTPOAMPKJGPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O2S/c12-11(13,14)9-4-7(17)6-3-5(16-10(15)19)1-2-8(6)18-9/h1-3,7,9,17H,4H2,(H3,15,16,19).
What are the key properties of [4-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-6-yl]thiourea?
[4-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-6-yl]thiourea has a molecular weight of 292.28 g/mol, XLogP of 2.09, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-6-yl]thiourea is sourced from PubChem (CID 169360088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).