2-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]acetamide

C11H10Cl3FN4O3S — CID 40507717

IUPAC2-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]acetamide
SMILESO=C(CF)NC(NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl
InChIInChI=1S/C11H10Cl3FN4O3S/c12-11(13,14)9(17-8(20)5-15)18-10(23)16-6-3-1-2-4-7(6)19(21)22/h1-4,9H,5H2,(H,17,20)(H2,16,18,23)
InChIKeySXQLZTJNLWGRIZ-UHFFFAOYSA-N
MW403.65 g/mol
LogP2.66
Rot. Bonds5

About 2-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]acetamide

2-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]acetamide (PubChem CID 40507717) has the molecular formula C11H10Cl3FN4O3S and a molecular weight of 403.65 g/mol. Its IUPAC name is 2-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]acetamide.

Molecular Properties

Compound Name2-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]acetamide
PubChem CID40507717
Molecular FormulaC11H10Cl3FN4O3S
Molecular Weight403.65 g/mol
Exact Mass401.95
IUPAC Name2-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]acetamide
SMILESO=C(CF)NC(NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl
InChIInChI=1S/C11H10Cl3FN4O3S/c12-11(13,14)9(17-8(20)5-15)18-10(23)16-6-3-1-2-4-7(6)19(21)22/h1-4,9H,5H2,(H,17,20)(H2,16,18,23)
InChIKeySXQLZTJNLWGRIZ-UHFFFAOYSA-N
XLogP2.66
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.65
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
benzyl N-[(1R)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 92846725
2-fluoro-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]acetamide
CID 5013069
2-nitro-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]benzamide
CID 1380047
2-chloro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 3249417
2-phenyl-N-[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 90094149
2-naphthalen-1-yl-N-[(1R)-2,2,2-trichloro-1-[(4-methoxy-2-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 9499773
N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
CID 2906627
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
2-(4-chlorophenyl)-N-[(2-nitrophenyl)carbamothioyl]acetamide
CID 2893881
N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]butanamide
CID 2830043
N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,3-dimethylbutanamide
CID 5154313

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]acetamide?
The IUPAC name of 2-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]acetamide (CID 40507717) is 2-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]acetamide.
What is the SMILES notation for 2-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]acetamide?
The canonical SMILES for 2-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]acetamide is O=C(CF)NC(NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl.
What is the InChIKey of 2-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]acetamide?
The InChIKey is SXQLZTJNLWGRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl3FN4O3S/c12-11(13,14)9(17-8(20)5-15)18-10(23)16-6-3-1-2-4-7(6)19(21)22/h1-4,9H,5H2,(H,17,20)(H2,16,18,23).
What are the key properties of 2-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]acetamide?
2-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]acetamide has a molecular weight of 403.65 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 40507717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).