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

C18H17Cl3FN3O2S — CID 2898177

IUPAC4-fluoro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
SMILESCCOc1ccc(NC(=S)NC(NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C18H17Cl3FN3O2S/c1-2-27-14-9-7-13(8-10-14)23-17(28)25-16(18(19,20)21)24-15(26)11-3-5-12(22)6-4-11/h3-10,16H,2H2,1H3,(H,24,26)(H2,23,25,28)
InChIKeyUNCMPXDHOZCOEZ-UHFFFAOYSA-N
MW464.78 g/mol
LogP4.64
Rot. Bonds6

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

4-fluoro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 2898177) has the molecular formula C18H17Cl3FN3O2S and a molecular weight of 464.78 g/mol. Its IUPAC name is 4-fluoro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
PubChem CID2898177
Molecular FormulaC18H17Cl3FN3O2S
Molecular Weight464.78 g/mol
Exact Mass463.01
IUPAC Name4-fluoro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
SMILESCCOc1ccc(NC(=S)NC(NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C18H17Cl3FN3O2S/c1-2-27-14-9-7-13(8-10-14)23-17(28)25-16(18(19,20)21)24-15(26)11-3-5-12(22)6-4-11/h3-10,16H,2H2,1H3,(H,24,26)(H2,23,25,28)
InChIKeyUNCMPXDHOZCOEZ-UHFFFAOYSA-N
XLogP4.64
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.78
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 4551667
2-chloro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 3626898
3-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 30075808
ethyl N-[(1S)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate
CID 2268669
4-methoxy-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 5253789
2-(4-ethylphenoxy)-N-[(1S)-2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]acetamide
CID 2277382
1,1-dimethyl-3-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]urea
CID 2887248
4-fluoro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide
CID 5056899
3-bromo-N-[2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]benzamide
CID 3728525
methyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 2891775
benzyl N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate
CID 2268685
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3841401

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide?
The IUPAC name of 4-fluoro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide (CID 2898177) is 4-fluoro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide?
The canonical SMILES for 4-fluoro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide is CCOc1ccc(NC(=S)NC(NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 4-fluoro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide?
The InChIKey is UNCMPXDHOZCOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl3FN3O2S/c1-2-27-14-9-7-13(8-10-14)23-17(28)25-16(18(19,20)21)24-15(26)11-3-5-12(22)6-4-11/h3-10,16H,2H2,1H3,(H,24,26)(H2,23,25,28).
What are the key properties of 4-fluoro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide?
4-fluoro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 464.78 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 2898177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).