butyl 4-[[2,2,2-trichloro-1-[(3,4-dimethoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate

C23H26Cl3N3O5S — CID 4560745

IUPACbutyl 4-[[2,2,2-trichloro-1-[(3,4-dimethoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=S)NC(NC(=O)c2ccc(OC)c(OC)c2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C23H26Cl3N3O5S/c1-4-5-12-34-20(31)14-6-9-16(10-7-14)27-22(35)29-21(23(24,25)26)28-19(30)15-8-11-17(32-2)18(13-15)33-3/h6-11,13,21H,4-5,12H2,1-3H3,(H,28,30)(H2,27,29,35)
InChIKeyNXJLXCHNTHLMOC-UHFFFAOYSA-N
MW562.90 g/mol
LogP5.07
Rot. Bonds10

About butyl 4-[[2,2,2-trichloro-1-[(3,4-dimethoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate

butyl 4-[[2,2,2-trichloro-1-[(3,4-dimethoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate (PubChem CID 4560745) has the molecular formula C23H26Cl3N3O5S and a molecular weight of 562.90 g/mol. Its IUPAC name is butyl 4-[[2,2,2-trichloro-1-[(3,4-dimethoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2,2,2-trichloro-1-[(3,4-dimethoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate
PubChem CID4560745
Molecular FormulaC23H26Cl3N3O5S
Molecular Weight562.90 g/mol
Exact Mass561.07
IUPAC Namebutyl 4-[[2,2,2-trichloro-1-[(3,4-dimethoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=S)NC(NC(=O)c2ccc(OC)c(OC)c2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C23H26Cl3N3O5S/c1-4-5-12-34-20(31)14-6-9-16(10-7-14)27-22(35)29-21(23(24,25)26)28-19(30)15-8-11-17(32-2)18(13-15)33-3/h6-11,13,21H,4-5,12H2,1-3H3,(H,28,30)(H2,27,29,35)
InChIKeyNXJLXCHNTHLMOC-UHFFFAOYSA-N
XLogP5.07
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.90
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 butyl 4-[[2,2,2-trichloro-1-[(3,4-dimethoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate with MolForge

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Related Compounds

butyl 4-[[2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 3934820
butyl 4-[[2,2,2-trichloro-1-(ethoxycarbonylamino)ethyl]carbamothioylamino]benzoate
CID 2887330
4-methoxy-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 5253789
ethyl 4-[[(1R)-2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 92844247
butyl 4-[[2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]amino]benzoate
CID 3096942
N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,4,5-trimethoxybenzamide
CID 2887322
3-chloro-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 5253781
3-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 30075808
butyl 4-[(3-chloro-4-methoxybenzoyl)amino]benzoate
CID 44871422
methyl 4-[[2,2,2-trichloro-1-(tetradecanoylamino)ethyl]carbamothioylamino]benzoate
CID 4140618
2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 1380663
butyl 4-[(3,4-diethoxybenzoyl)amino]benzoate
CID 100534622

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2,2,2-trichloro-1-[(3,4-dimethoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate?
The IUPAC name of butyl 4-[[2,2,2-trichloro-1-[(3,4-dimethoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate (CID 4560745) is butyl 4-[[2,2,2-trichloro-1-[(3,4-dimethoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate.
What is the SMILES notation for butyl 4-[[2,2,2-trichloro-1-[(3,4-dimethoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate?
The canonical SMILES for butyl 4-[[2,2,2-trichloro-1-[(3,4-dimethoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate is CCCCOC(=O)c1ccc(NC(=S)NC(NC(=O)c2ccc(OC)c(OC)c2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of butyl 4-[[2,2,2-trichloro-1-[(3,4-dimethoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate?
The InChIKey is NXJLXCHNTHLMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl3N3O5S/c1-4-5-12-34-20(31)14-6-9-16(10-7-14)27-22(35)29-21(23(24,25)26)28-19(30)15-8-11-17(32-2)18(13-15)33-3/h6-11,13,21H,4-5,12H2,1-3H3,(H,28,30)(H2,27,29,35).
What are the key properties of butyl 4-[[2,2,2-trichloro-1-[(3,4-dimethoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate?
butyl 4-[[2,2,2-trichloro-1-[(3,4-dimethoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate has a molecular weight of 562.90 g/mol, XLogP of 5.07, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2,2,2-trichloro-1-[(3,4-dimethoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate is sourced from PubChem (CID 4560745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).