butyl 4-[[2,2,2-trichloro-1-(ethoxycarbonylamino)ethyl]carbamothioylamino]benzoate

C17H22Cl3N3O4S — CID 2887330

IUPACbutyl 4-[[2,2,2-trichloro-1-(ethoxycarbonylamino)ethyl]carbamothioylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=S)NC(NC(=O)OCC)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C17H22Cl3N3O4S/c1-3-5-10-27-13(24)11-6-8-12(9-7-11)21-15(28)22-14(17(18,19)20)23-16(25)26-4-2/h6-9,14H,3-5,10H2,1-2H3,(H,23,25)(H2,21,22,28)
InChIKeyFYECSWWWZGWJLW-UHFFFAOYSA-N
MW470.81 g/mol
LogP4.37
Rot. Bonds8

About butyl 4-[[2,2,2-trichloro-1-(ethoxycarbonylamino)ethyl]carbamothioylamino]benzoate

butyl 4-[[2,2,2-trichloro-1-(ethoxycarbonylamino)ethyl]carbamothioylamino]benzoate (PubChem CID 2887330) has the molecular formula C17H22Cl3N3O4S and a molecular weight of 470.81 g/mol. Its IUPAC name is butyl 4-[[2,2,2-trichloro-1-(ethoxycarbonylamino)ethyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2,2,2-trichloro-1-(ethoxycarbonylamino)ethyl]carbamothioylamino]benzoate
PubChem CID2887330
Molecular FormulaC17H22Cl3N3O4S
Molecular Weight470.81 g/mol
Exact Mass469.04
IUPAC Namebutyl 4-[[2,2,2-trichloro-1-(ethoxycarbonylamino)ethyl]carbamothioylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=S)NC(NC(=O)OCC)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C17H22Cl3N3O4S/c1-3-5-10-27-13(24)11-6-8-12(9-7-11)21-15(28)22-14(17(18,19)20)23-16(25)26-4-2/h6-9,14H,3-5,10H2,1-2H3,(H,23,25)(H2,21,22,28)
InChIKeyFYECSWWWZGWJLW-UHFFFAOYSA-N
XLogP4.37
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.81
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

ethyl N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]carbamate
CID 5258722
ethyl N-[(1S)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate
CID 2268669
ethyl N-[(1S)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
CID 2268733
butyl 4-[[2,2,2-trichloro-1-[(3,4-dimethoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 4560745
butyl 4-[[2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 3934820
ethyl N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
CID 3269554
methyl 4-[[2,2,2-trichloro-1-(tetradecanoylamino)ethyl]carbamothioylamino]benzoate
CID 4140618
butyl 4-(propanoylcarbamothioylamino)benzoate
CID 59787010
ethyl 4-[[(1R)-2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 92844247
benzyl N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate
CID 2268685
methyl N-[(1R)-2,2,2-trichloro-1-[(4-hexylphenyl)carbamothioylamino]ethyl]carbamate
CID 40581858
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]pentanamide
CID 40518174

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2,2,2-trichloro-1-(ethoxycarbonylamino)ethyl]carbamothioylamino]benzoate?
The IUPAC name of butyl 4-[[2,2,2-trichloro-1-(ethoxycarbonylamino)ethyl]carbamothioylamino]benzoate (CID 2887330) is butyl 4-[[2,2,2-trichloro-1-(ethoxycarbonylamino)ethyl]carbamothioylamino]benzoate.
What is the SMILES notation for butyl 4-[[2,2,2-trichloro-1-(ethoxycarbonylamino)ethyl]carbamothioylamino]benzoate?
The canonical SMILES for butyl 4-[[2,2,2-trichloro-1-(ethoxycarbonylamino)ethyl]carbamothioylamino]benzoate is CCCCOC(=O)c1ccc(NC(=S)NC(NC(=O)OCC)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of butyl 4-[[2,2,2-trichloro-1-(ethoxycarbonylamino)ethyl]carbamothioylamino]benzoate?
The InChIKey is FYECSWWWZGWJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl3N3O4S/c1-3-5-10-27-13(24)11-6-8-12(9-7-11)21-15(28)22-14(17(18,19)20)23-16(25)26-4-2/h6-9,14H,3-5,10H2,1-2H3,(H,23,25)(H2,21,22,28).
What are the key properties of butyl 4-[[2,2,2-trichloro-1-(ethoxycarbonylamino)ethyl]carbamothioylamino]benzoate?
butyl 4-[[2,2,2-trichloro-1-(ethoxycarbonylamino)ethyl]carbamothioylamino]benzoate has a molecular weight of 470.81 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2,2,2-trichloro-1-(ethoxycarbonylamino)ethyl]carbamothioylamino]benzoate is sourced from PubChem (CID 2887330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).