ethyl 2-[[2,2,2-trichloro-1-(pentanoylamino)ethyl]carbamothioylamino]benzoate

C17H22Cl3N3O3S — CID 18839541

IUPACethyl 2-[[2,2,2-trichloro-1-(pentanoylamino)ethyl]carbamothioylamino]benzoate
SMILESCCCCC(=O)NC(NC(=S)Nc1ccccc1C(=O)OCC)C(Cl)(Cl)Cl
InChIInChI=1S/C17H22Cl3N3O3S/c1-3-5-10-13(24)22-15(17(18,19)20)23-16(27)21-12-9-7-6-8-11(12)14(25)26-4-2/h6-9,15H,3-5,10H2,1-2H3,(H,22,24)(H2,21,23,27)
InChIKeyVWCYDZLWYHRKHO-UHFFFAOYSA-N
MW454.81 g/mol
LogP4.15
Rot. Bonds8

About ethyl 2-[[2,2,2-trichloro-1-(pentanoylamino)ethyl]carbamothioylamino]benzoate

ethyl 2-[[2,2,2-trichloro-1-(pentanoylamino)ethyl]carbamothioylamino]benzoate (PubChem CID 18839541) has the molecular formula C17H22Cl3N3O3S and a molecular weight of 454.81 g/mol. Its IUPAC name is ethyl 2-[[2,2,2-trichloro-1-(pentanoylamino)ethyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2,2,2-trichloro-1-(pentanoylamino)ethyl]carbamothioylamino]benzoate
PubChem CID18839541
Molecular FormulaC17H22Cl3N3O3S
Molecular Weight454.81 g/mol
Exact Mass453.04
IUPAC Nameethyl 2-[[2,2,2-trichloro-1-(pentanoylamino)ethyl]carbamothioylamino]benzoate
SMILESCCCCC(=O)NC(NC(=S)Nc1ccccc1C(=O)OCC)C(Cl)(Cl)Cl
InChIInChI=1S/C17H22Cl3N3O3S/c1-3-5-10-13(24)22-15(17(18,19)20)23-16(27)21-12-9-7-6-8-11(12)14(25)26-4-2/h6-9,15H,3-5,10H2,1-2H3,(H,22,24)(H2,21,23,27)
InChIKeyVWCYDZLWYHRKHO-UHFFFAOYSA-N
XLogP4.15
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.81
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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
ethyl 2-[[1-[(4-tert-butylbenzoyl)amino]-2,2,2-trichloroethyl]carbamothioylamino]benzoate
CID 18839539
ethyl 2-[[2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 18839518
N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]decanamide
CID 98130387
ethyl 2-[[2,2,2-trichloro-1-[(4-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 18839537
N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]butanamide
CID 2830043
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]pentanamide
CID 40518174
ethyl N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]carbamate
CID 18839259
N-[(1R)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]hexadecanamide
CID 98131982
N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]octadecanamide
CID 4606269
ethyl N-[(1S)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
CID 2282704

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2,2,2-trichloro-1-(pentanoylamino)ethyl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 2-[[2,2,2-trichloro-1-(pentanoylamino)ethyl]carbamothioylamino]benzoate (CID 18839541) is ethyl 2-[[2,2,2-trichloro-1-(pentanoylamino)ethyl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 2-[[2,2,2-trichloro-1-(pentanoylamino)ethyl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 2-[[2,2,2-trichloro-1-(pentanoylamino)ethyl]carbamothioylamino]benzoate is CCCCC(=O)NC(NC(=S)Nc1ccccc1C(=O)OCC)C(Cl)(Cl)Cl.
What is the InChIKey of ethyl 2-[[2,2,2-trichloro-1-(pentanoylamino)ethyl]carbamothioylamino]benzoate?
The InChIKey is VWCYDZLWYHRKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl3N3O3S/c1-3-5-10-13(24)22-15(17(18,19)20)23-16(27)21-12-9-7-6-8-11(12)14(25)26-4-2/h6-9,15H,3-5,10H2,1-2H3,(H,22,24)(H2,21,23,27).
What are the key properties of ethyl 2-[[2,2,2-trichloro-1-(pentanoylamino)ethyl]carbamothioylamino]benzoate?
ethyl 2-[[2,2,2-trichloro-1-(pentanoylamino)ethyl]carbamothioylamino]benzoate has a molecular weight of 454.81 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2,2,2-trichloro-1-(pentanoylamino)ethyl]carbamothioylamino]benzoate is sourced from PubChem (CID 18839541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).