2-phenyl-N-[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]acetamide

C17H14Cl3FN4O3S — CID 90094149

IUPAC2-phenyl-N-[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]acetamide
SMILESO=C(Cc1ccccc1)NC(NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1)C(Cl)(Cl)Cl
InChIInChI=1S/C17H14Cl3FN4O3S/c18-17(19,20)15(23-14(26)8-10-4-2-1-3-5-10)24-16(29)22-11-6-7-12(21)13(9-11)25(27)28/h1-7,9,15H,8H2,(H,23,26)(H2,22,24,29)
InChIKeyAALCDQPWOLGHDM-UHFFFAOYSA-N
MW479.75 g/mol
LogP4.08
Rot. Bonds6

About 2-phenyl-N-[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]acetamide

2-phenyl-N-[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]acetamide (PubChem CID 90094149) has the molecular formula C17H14Cl3FN4O3S and a molecular weight of 479.75 g/mol. Its IUPAC name is 2-phenyl-N-[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]acetamide.

Molecular Properties

Compound Name2-phenyl-N-[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]acetamide
PubChem CID90094149
Molecular FormulaC17H14Cl3FN4O3S
Molecular Weight479.75 g/mol
Exact Mass477.98
IUPAC Name2-phenyl-N-[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]acetamide
SMILESO=C(Cc1ccccc1)NC(NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1)C(Cl)(Cl)Cl
InChIInChI=1S/C17H14Cl3FN4O3S/c18-17(19,20)15(23-14(26)8-10-4-2-1-3-5-10)24-16(29)22-11-6-7-12(21)13(9-11)25(27)28/h1-7,9,15H,8H2,(H,23,26)(H2,22,24,29)
InChIKeyAALCDQPWOLGHDM-UHFFFAOYSA-N
XLogP4.08
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.75
LogP ≤ 54.08
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-phenyl-N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide
CID 2301575
(2S)-N-(4-fluoro-3-nitrophenyl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 9207739
N-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide
CID 2303100
2-phenyl-N-[(1S)-2,2,2-trichloro-1-[[3-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]acetamide
CID 98297050
N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-phenoxyacetamide
CID 3954462
ethyl 4-[3-[2-oxo-1-phenyl-2-[[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]amino]ethyl]phenoxy]butanoate
CID 6605267
2-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 40507717
N-(4-fluoro-3-nitrophenyl)-2-(4-fluorophenyl)acetamide
CID 797948
2-nitro-N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]benzamide
CID 1380050
1-(3,5-dichlorophenyl)-3-(4-fluoro-3-nitrophenyl)thiourea
CID 17374901
2-fluoro-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]acetamide
CID 5013069
N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide
CID 2887197

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]acetamide?
The IUPAC name of 2-phenyl-N-[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]acetamide (CID 90094149) is 2-phenyl-N-[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]acetamide.
What is the SMILES notation for 2-phenyl-N-[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]acetamide?
The canonical SMILES for 2-phenyl-N-[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]acetamide is O=C(Cc1ccccc1)NC(NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1)C(Cl)(Cl)Cl.
What is the InChIKey of 2-phenyl-N-[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]acetamide?
The InChIKey is AALCDQPWOLGHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3FN4O3S/c18-17(19,20)15(23-14(26)8-10-4-2-1-3-5-10)24-16(29)22-11-6-7-12(21)13(9-11)25(27)28/h1-7,9,15H,8H2,(H,23,26)(H2,22,24,29).
What are the key properties of 2-phenyl-N-[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]acetamide?
2-phenyl-N-[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]acetamide has a molecular weight of 479.75 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 90094149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).