2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]acetamide

C11H11Cl3FN3O2S — CID 2252597

IUPAC2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]acetamide
SMILESO=C(CF)NC(NC(=S)Nc1ccccc1O)C(Cl)(Cl)Cl
InChIInChI=1S/C11H11Cl3FN3O2S/c12-11(13,14)9(17-8(20)5-15)18-10(21)16-6-3-1-2-4-7(6)19/h1-4,9,19H,5H2,(H,17,20)(H2,16,18,21)
InChIKeyZGGHFOKKLGJAIB-UHFFFAOYSA-N
MW374.65 g/mol
LogP2.46
Rot. Bonds4

About 2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]acetamide

2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]acetamide (PubChem CID 2252597) has the molecular formula C11H11Cl3FN3O2S and a molecular weight of 374.65 g/mol. Its IUPAC name is 2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]acetamide.

Molecular Properties

Compound Name2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]acetamide
PubChem CID2252597
Molecular FormulaC11H11Cl3FN3O2S
Molecular Weight374.65 g/mol
Exact Mass372.96
IUPAC Name2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]acetamide
SMILESO=C(CF)NC(NC(=S)Nc1ccccc1O)C(Cl)(Cl)Cl
InChIInChI=1S/C11H11Cl3FN3O2S/c12-11(13,14)9(17-8(20)5-15)18-10(21)16-6-3-1-2-4-7(6)19/h1-4,9,19H,5H2,(H,17,20)(H2,16,18,21)
InChIKeyZGGHFOKKLGJAIB-UHFFFAOYSA-N
XLogP2.46
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.65
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 3641256
2-fluoro-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]acetamide
CID 5013069
2-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 40507717
2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]acetamide
CID 7037232
2-chloro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 3249417
2-methyl-N-[2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]benzamide
CID 2829996
4-[[(1S)-2,2,2-trichloro-1-[(2-fluoroacetyl)amino]ethyl]carbamothioylamino]benzoate
CID 7025531
N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
CID 2906627
2-chloro-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]acetamide
CID 18839296
N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]butanamide
CID 2830043
N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide
CID 2887197
N-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]pentanamide
CID 40518184

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]acetamide?
The IUPAC name of 2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]acetamide (CID 2252597) is 2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]acetamide.
What is the SMILES notation for 2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]acetamide?
The canonical SMILES for 2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]acetamide is O=C(CF)NC(NC(=S)Nc1ccccc1O)C(Cl)(Cl)Cl.
What is the InChIKey of 2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]acetamide?
The InChIKey is ZGGHFOKKLGJAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3FN3O2S/c12-11(13,14)9(17-8(20)5-15)18-10(21)16-6-3-1-2-4-7(6)19/h1-4,9,19H,5H2,(H,17,20)(H2,16,18,21).
What are the key properties of 2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]acetamide?
2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]acetamide has a molecular weight of 374.65 g/mol, XLogP of 2.46, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 2252597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).