4-fluoro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide

C16H12Cl3FN4O3S — CID 5056899

IUPAC4-fluoro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide
SMILESO=C(NC(NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccc(F)cc1
InChIInChI=1S/C16H12Cl3FN4O3S/c17-16(18,19)14(22-13(25)9-1-3-10(20)4-2-9)23-15(28)21-11-5-7-12(8-6-11)24(26)27/h1-8,14H,(H,22,25)(H2,21,23,28)
InChIKeyXCTUYFMRMNVWCM-UHFFFAOYSA-N
MW465.72 g/mol
LogP4.15
Rot. Bonds5

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

4-fluoro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 5056899) has the molecular formula C16H12Cl3FN4O3S and a molecular weight of 465.72 g/mol. Its IUPAC name is 4-fluoro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide
PubChem CID5056899
Molecular FormulaC16H12Cl3FN4O3S
Molecular Weight465.72 g/mol
Exact Mass463.97
IUPAC Name4-fluoro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide
SMILESO=C(NC(NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccc(F)cc1
InChIInChI=1S/C16H12Cl3FN4O3S/c17-16(18,19)14(22-13(25)9-1-3-10(20)4-2-9)23-15(28)21-11-5-7-12(8-6-11)24(26)27/h1-8,14H,(H,22,25)(H2,21,23,28)
InChIKeyXCTUYFMRMNVWCM-UHFFFAOYSA-N
XLogP4.15
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.72
LogP ≤ 54.15
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

N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 2830625
4-[[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 2252582
4-fluoro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 2898177
3,5-dinitro-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide
CID 5057243
3-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]butanamide
CID 7060107
2,2-diphenyl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 2830341
3-bromo-N-[2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]benzamide
CID 3728525
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3841401
4-chloro-N-[2,2,2-trichloro-1-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]benzamide
CID 3381339
ethyl 2-[[2,2,2-trichloro-1-[(4-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 18839537
4-fluoro-N-[4-(4-nitrophenyl)phenyl]benzamide
CID 579434
methyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 2891775

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide?
The IUPAC name of 4-fluoro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide (CID 5056899) is 4-fluoro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide?
The canonical SMILES for 4-fluoro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide is O=C(NC(NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide?
The InChIKey is XCTUYFMRMNVWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3FN4O3S/c17-16(18,19)14(22-13(25)9-1-3-10(20)4-2-9)23-15(28)21-11-5-7-12(8-6-11)24(26)27/h1-8,14H,(H,22,25)(H2,21,23,28).
What are the key properties of 4-fluoro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide?
4-fluoro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 465.72 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 5056899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).