methyl 4-[[2,2,2-trichloro-1-(tetradecanoylamino)ethyl]carbamothioylamino]benzoate

C25H38Cl3N3O3S — CID 4140618

IUPACmethyl 4-[[2,2,2-trichloro-1-(tetradecanoylamino)ethyl]carbamothioylamino]benzoate
SMILESCCCCCCCCCCCCCC(=O)NC(NC(=S)Nc1ccc(C(=O)OC)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C25H38Cl3N3O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(32)30-23(25(26,27)28)31-24(35)29-20-17-15-19(16-18-20)22(33)34-2/h15-18,23H,3-14H2,1-2H3,(H,30,32)(H2,29,31,35)
InChIKeyUEUXXPCGGNIJBQ-UHFFFAOYSA-N
MW567.02 g/mol
LogP7.27
Rot. Bonds16

About methyl 4-[[2,2,2-trichloro-1-(tetradecanoylamino)ethyl]carbamothioylamino]benzoate

methyl 4-[[2,2,2-trichloro-1-(tetradecanoylamino)ethyl]carbamothioylamino]benzoate (PubChem CID 4140618) has the molecular formula C25H38Cl3N3O3S and a molecular weight of 567.02 g/mol. Its IUPAC name is methyl 4-[[2,2,2-trichloro-1-(tetradecanoylamino)ethyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2,2,2-trichloro-1-(tetradecanoylamino)ethyl]carbamothioylamino]benzoate
PubChem CID4140618
Molecular FormulaC25H38Cl3N3O3S
Molecular Weight567.02 g/mol
Exact Mass565.17
IUPAC Namemethyl 4-[[2,2,2-trichloro-1-(tetradecanoylamino)ethyl]carbamothioylamino]benzoate
SMILESCCCCCCCCCCCCCC(=O)NC(NC(=S)Nc1ccc(C(=O)OC)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C25H38Cl3N3O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(32)30-23(25(26,27)28)31-24(35)29-20-17-15-19(16-18-20)22(33)34-2/h15-18,23H,3-14H2,1-2H3,(H,30,32)(H2,29,31,35)
InChIKeyUEUXXPCGGNIJBQ-UHFFFAOYSA-N
XLogP7.27
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.02
LogP ≤ 57.27
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'}

Analyze methyl 4-[[2,2,2-trichloro-1-(tetradecanoylamino)ethyl]carbamothioylamino]benzoate with MolForge

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Related Compounds

4-[[2,2,2-trichloro-1-(hexanoylamino)ethyl]carbamothioylamino]benzoic acid
CID 3093407
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]nonanamide
CID 98160970
N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]tetradecanamide
CID 4090269
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]octadecanamide
CID 4194338
N-[(1R)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]hexadecanamide
CID 98131982
N-[(1S)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]hexadecanamide
CID 99692880
methyl 4-[[2,2,2-trichloro-1-(decanoylamino)ethyl]amino]benzoate
CID 4613773
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]pentanamide
CID 40518174
N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]heptanamide
CID 92837357
N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]pentadecanamide
CID 4102388
3-[[2,2,2-trichloro-1-(decanoylamino)ethyl]carbamothioylamino]benzoic acid
CID 3507549
N-[(1R)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]octanamide
CID 98123378

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2,2,2-trichloro-1-(tetradecanoylamino)ethyl]carbamothioylamino]benzoate?
The IUPAC name of methyl 4-[[2,2,2-trichloro-1-(tetradecanoylamino)ethyl]carbamothioylamino]benzoate (CID 4140618) is methyl 4-[[2,2,2-trichloro-1-(tetradecanoylamino)ethyl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-[[2,2,2-trichloro-1-(tetradecanoylamino)ethyl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-[[2,2,2-trichloro-1-(tetradecanoylamino)ethyl]carbamothioylamino]benzoate is CCCCCCCCCCCCCC(=O)NC(NC(=S)Nc1ccc(C(=O)OC)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of methyl 4-[[2,2,2-trichloro-1-(tetradecanoylamino)ethyl]carbamothioylamino]benzoate?
The InChIKey is UEUXXPCGGNIJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38Cl3N3O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(32)30-23(25(26,27)28)31-24(35)29-20-17-15-19(16-18-20)22(33)34-2/h15-18,23H,3-14H2,1-2H3,(H,30,32)(H2,29,31,35).
What are the key properties of methyl 4-[[2,2,2-trichloro-1-(tetradecanoylamino)ethyl]carbamothioylamino]benzoate?
methyl 4-[[2,2,2-trichloro-1-(tetradecanoylamino)ethyl]carbamothioylamino]benzoate has a molecular weight of 567.02 g/mol, XLogP of 7.27, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2,2,2-trichloro-1-(tetradecanoylamino)ethyl]carbamothioylamino]benzoate is sourced from PubChem (CID 4140618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).