methyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]carbamothioylamino]benzoate

C18H15Cl3FN3O3S — CID 2891775

IUPACmethyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)NC(NC(=O)c1ccc(F)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C18H15Cl3FN3O3S/c1-28-15(27)12-4-2-3-5-13(12)23-17(29)25-16(18(19,20)21)24-14(26)10-6-8-11(22)9-7-10/h2-9,16H,1H3,(H,24,26)(H2,23,25,29)
InChIKeyRMZXYJYQGRJJEN-UHFFFAOYSA-N
MW478.76 g/mol
LogP4.03
Rot. Bonds5

About methyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]carbamothioylamino]benzoate

methyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]carbamothioylamino]benzoate (PubChem CID 2891775) has the molecular formula C18H15Cl3FN3O3S and a molecular weight of 478.76 g/mol. Its IUPAC name is methyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]carbamothioylamino]benzoate
PubChem CID2891775
Molecular FormulaC18H15Cl3FN3O3S
Molecular Weight478.76 g/mol
Exact Mass476.99
IUPAC Namemethyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)NC(NC(=O)c1ccc(F)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C18H15Cl3FN3O3S/c1-28-15(27)12-4-2-3-5-13(12)23-17(29)25-16(18(19,20)21)24-14(26)10-6-8-11(22)9-7-10/h2-9,16H,1H3,(H,24,26)(H2,23,25,29)
InChIKeyRMZXYJYQGRJJEN-UHFFFAOYSA-N
XLogP4.03
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.76
LogP ≤ 54.03
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]carbamothioylamino]benzoate with MolForge

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Related Compounds

4-fluoro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 1336851
ethyl 2-[[1-[(4-tert-butylbenzoyl)amino]-2,2,2-trichloroethyl]carbamothioylamino]benzoate
CID 18839539
4-fluoro-N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 1336634
4-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 1336631
ethyl 2-[[2,2,2-trichloro-1-[(4-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 18839537
4-fluoro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 2898177
4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]benzamide
CID 1380239
ethyl 2-[[2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 18839518
4-methoxy-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide
CID 18839287
3,4,5-trimethoxy-N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 2887204
4-fluoro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide
CID 5056899
2-methoxy-N-[2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]benzamide
CID 3745827

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]carbamothioylamino]benzoate?
The IUPAC name of methyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]carbamothioylamino]benzoate (CID 2891775) is methyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]carbamothioylamino]benzoate is COC(=O)c1ccccc1NC(=S)NC(NC(=O)c1ccc(F)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of methyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]carbamothioylamino]benzoate?
The InChIKey is RMZXYJYQGRJJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3FN3O3S/c1-28-15(27)12-4-2-3-5-13(12)23-17(29)25-16(18(19,20)21)24-14(26)10-6-8-11(22)9-7-10/h2-9,16H,1H3,(H,24,26)(H2,23,25,29).
What are the key properties of methyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]carbamothioylamino]benzoate?
methyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]carbamothioylamino]benzoate has a molecular weight of 478.76 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]carbamothioylamino]benzoate is sourced from PubChem (CID 2891775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).