methyl 4-oxo-4-[[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]amino]butanoate

C14H15Cl4N3O3S — CID 51056913

IUPACmethyl 4-oxo-4-[[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]amino]butanoate
SMILESCOC(=O)CCC(=O)NC(NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C14H15Cl4N3O3S/c1-24-11(23)7-6-10(22)20-12(14(16,17)18)21-13(25)19-9-5-3-2-4-8(9)15/h2-5,12H,6-7H2,1H3,(H,20,22)(H2,19,21,25)
InChIKeyZVWMSXQGMNNXJR-UHFFFAOYSA-N
MW447.17 g/mol
LogP3.39
Rot. Bonds6

About methyl 4-oxo-4-[[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]amino]butanoate

methyl 4-oxo-4-[[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]amino]butanoate (PubChem CID 51056913) has the molecular formula C14H15Cl4N3O3S and a molecular weight of 447.17 g/mol. Its IUPAC name is methyl 4-oxo-4-[[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-[[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]amino]butanoate
PubChem CID51056913
Molecular FormulaC14H15Cl4N3O3S
Molecular Weight447.17 g/mol
Exact Mass444.96
IUPAC Namemethyl 4-oxo-4-[[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]amino]butanoate
SMILESCOC(=O)CCC(=O)NC(NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C14H15Cl4N3O3S/c1-24-11(23)7-6-10(22)20-12(14(16,17)18)21-13(25)19-9-5-3-2-4-8(9)15/h2-5,12H,6-7H2,1H3,(H,20,22)(H2,19,21,25)
InChIKeyZVWMSXQGMNNXJR-UHFFFAOYSA-N
XLogP3.39
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.17
LogP ≤ 53.39
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'}

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Related Compounds

N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]butanamide
CID 2830043
N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]decanamide
CID 98130387
2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]acetamide
CID 1380668
4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]benzamide
CID 1380239
N-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]pentanamide
CID 40518184
N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]pentanamide
CID 18839265
2-chloro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 3249417
N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
CID 2906627
2-chloro-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]acetamide
CID 18839296
ethyl 2-[[2,2,2-trichloro-1-(pentanoylamino)ethyl]carbamothioylamino]benzoate
CID 18839541
2-fluoro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 3641256
methyl N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]carbamate
CID 2301609

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-[[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]amino]butanoate?
The IUPAC name of methyl 4-oxo-4-[[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]amino]butanoate (CID 51056913) is methyl 4-oxo-4-[[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]amino]butanoate.
What is the SMILES notation for methyl 4-oxo-4-[[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]amino]butanoate?
The canonical SMILES for methyl 4-oxo-4-[[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]amino]butanoate is COC(=O)CCC(=O)NC(NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl.
What is the InChIKey of methyl 4-oxo-4-[[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]amino]butanoate?
The InChIKey is ZVWMSXQGMNNXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl4N3O3S/c1-24-11(23)7-6-10(22)20-12(14(16,17)18)21-13(25)19-9-5-3-2-4-8(9)15/h2-5,12H,6-7H2,1H3,(H,20,22)(H2,19,21,25).
What are the key properties of methyl 4-oxo-4-[[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]amino]butanoate?
methyl 4-oxo-4-[[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]amino]butanoate has a molecular weight of 447.17 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-[[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]amino]butanoate is sourced from PubChem (CID 51056913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).