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

C21H21Cl4N3O3S — CID 3934820

IUPACbutyl 4-[[2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=S)NC(NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C21H21Cl4N3O3S/c1-2-3-11-31-18(30)13-7-9-16(10-8-13)26-20(32)28-19(21(23,24)25)27-17(29)14-5-4-6-15(22)12-14/h4-10,12,19H,2-3,11H2,1H3,(H,27,29)(H2,26,28,32)
InChIKeyAAUWHRQQXXCXNZ-UHFFFAOYSA-N
MW537.30 g/mol
LogP5.71
Rot. Bonds8

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

butyl 4-[[2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoate (PubChem CID 3934820) has the molecular formula C21H21Cl4N3O3S and a molecular weight of 537.30 g/mol. Its IUPAC name is butyl 4-[[2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoate
PubChem CID3934820
Molecular FormulaC21H21Cl4N3O3S
Molecular Weight537.30 g/mol
Exact Mass535.01
IUPAC Namebutyl 4-[[2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=S)NC(NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C21H21Cl4N3O3S/c1-2-3-11-31-18(30)13-7-9-16(10-8-13)26-20(32)28-19(21(23,24)25)27-17(29)14-5-4-6-15(22)12-14/h4-10,12,19H,2-3,11H2,1H3,(H,27,29)(H2,26,28,32)
InChIKeyAAUWHRQQXXCXNZ-UHFFFAOYSA-N
XLogP5.71
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.30
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-chloro-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 5253781
butyl 4-[[2,2,2-trichloro-1-[(3,4-dimethoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 4560745
4-[[(1S)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 1106829
butyl 4-[[2,2,2-trichloro-1-(ethoxycarbonylamino)ethyl]carbamothioylamino]benzoate
CID 2887330
N-[1-[(3-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-chlorobenzamide
CID 5254034
3-chloro-N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide
CID 4530663
3-bromo-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 4551667
3-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 30075808
4-methoxy-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 5253789
N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-bromobenzamide
CID 4511301
3-chloro-N-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 7025535
N-[1-[[4-(2-aminoacetyl)phenyl]carbamothioylamino]-2,2,2-trichloroethyl]-3-methylbenzamide
CID 170860788

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoate?
The IUPAC name of butyl 4-[[2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoate (CID 3934820) is butyl 4-[[2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoate.
What is the SMILES notation for butyl 4-[[2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoate?
The canonical SMILES for butyl 4-[[2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoate is CCCCOC(=O)c1ccc(NC(=S)NC(NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of butyl 4-[[2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoate?
The InChIKey is AAUWHRQQXXCXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl4N3O3S/c1-2-3-11-31-18(30)13-7-9-16(10-8-13)26-20(32)28-19(21(23,24)25)27-17(29)14-5-4-6-15(22)12-14/h4-10,12,19H,2-3,11H2,1H3,(H,27,29)(H2,26,28,32).
What are the key properties of butyl 4-[[2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoate?
butyl 4-[[2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoate has a molecular weight of 537.30 g/mol, XLogP of 5.71, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoate is sourced from PubChem (CID 3934820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).