ethyl 2-[[1-[(4-tert-butylbenzoyl)amino]-2,2,2-trichloroethyl]carbamothioylamino]benzoate

C23H26Cl3N3O3S — CID 18839539

IUPACethyl 2-[[1-[(4-tert-butylbenzoyl)amino]-2,2,2-trichloroethyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=S)NC(NC(=O)c1ccc(C(C)(C)C)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C23H26Cl3N3O3S/c1-5-32-19(31)16-8-6-7-9-17(16)27-21(33)29-20(23(24,25)26)28-18(30)14-10-12-15(13-11-14)22(2,3)4/h6-13,20H,5H2,1-4H3,(H,28,30)(H2,27,29,33)
InChIKeyVKRHFHDGNRKUJA-UHFFFAOYSA-N
MW530.91 g/mol
LogP5.57
Rot. Bonds6

About ethyl 2-[[1-[(4-tert-butylbenzoyl)amino]-2,2,2-trichloroethyl]carbamothioylamino]benzoate

ethyl 2-[[1-[(4-tert-butylbenzoyl)amino]-2,2,2-trichloroethyl]carbamothioylamino]benzoate (PubChem CID 18839539) has the molecular formula C23H26Cl3N3O3S and a molecular weight of 530.91 g/mol. Its IUPAC name is ethyl 2-[[1-[(4-tert-butylbenzoyl)amino]-2,2,2-trichloroethyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[1-[(4-tert-butylbenzoyl)amino]-2,2,2-trichloroethyl]carbamothioylamino]benzoate
PubChem CID18839539
Molecular FormulaC23H26Cl3N3O3S
Molecular Weight530.91 g/mol
Exact Mass529.08
IUPAC Nameethyl 2-[[1-[(4-tert-butylbenzoyl)amino]-2,2,2-trichloroethyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=S)NC(NC(=O)c1ccc(C(C)(C)C)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C23H26Cl3N3O3S/c1-5-32-19(31)16-8-6-7-9-17(16)27-21(33)29-20(23(24,25)26)28-18(30)14-10-12-15(13-11-14)22(2,3)4/h6-13,20H,5H2,1-4H3,(H,28,30)(H2,27,29,33)
InChIKeyVKRHFHDGNRKUJA-UHFFFAOYSA-N
XLogP5.57
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.91
LogP ≤ 55.57
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

ethyl 2-[[2,2,2-trichloro-1-[(4-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 18839537
ethyl 2-[[2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 18839518
ethyl 2-[[2,2,2-trichloro-1-(pentanoylamino)ethyl]carbamothioylamino]benzoate
CID 18839541
methyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 2891775
4-tert-butyl-N-[2,2,2-trichloro-1-[[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]carbamothioylamino]ethyl]benzamide
CID 18839663
ethyl 4-[[(1R)-2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 92844247
4-methoxy-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide
CID 18839287
ethyl N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]carbamate
CID 18839259
4-iodo-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide
CID 18839283
ethyl 3-[[(1R)-1-(4-tert-butylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate
CID 100619540
ethyl N-[(1S)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
CID 2282704
2-methyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2829994

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(4-tert-butylbenzoyl)amino]-2,2,2-trichloroethyl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 2-[[1-[(4-tert-butylbenzoyl)amino]-2,2,2-trichloroethyl]carbamothioylamino]benzoate (CID 18839539) is ethyl 2-[[1-[(4-tert-butylbenzoyl)amino]-2,2,2-trichloroethyl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 2-[[1-[(4-tert-butylbenzoyl)amino]-2,2,2-trichloroethyl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 2-[[1-[(4-tert-butylbenzoyl)amino]-2,2,2-trichloroethyl]carbamothioylamino]benzoate is CCOC(=O)c1ccccc1NC(=S)NC(NC(=O)c1ccc(C(C)(C)C)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of ethyl 2-[[1-[(4-tert-butylbenzoyl)amino]-2,2,2-trichloroethyl]carbamothioylamino]benzoate?
The InChIKey is VKRHFHDGNRKUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl3N3O3S/c1-5-32-19(31)16-8-6-7-9-17(16)27-21(33)29-20(23(24,25)26)28-18(30)14-10-12-15(13-11-14)22(2,3)4/h6-13,20H,5H2,1-4H3,(H,28,30)(H2,27,29,33).
What are the key properties of ethyl 2-[[1-[(4-tert-butylbenzoyl)amino]-2,2,2-trichloroethyl]carbamothioylamino]benzoate?
ethyl 2-[[1-[(4-tert-butylbenzoyl)amino]-2,2,2-trichloroethyl]carbamothioylamino]benzoate has a molecular weight of 530.91 g/mol, XLogP of 5.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[(4-tert-butylbenzoyl)amino]-2,2,2-trichloroethyl]carbamothioylamino]benzoate is sourced from PubChem (CID 18839539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).