3-[[2,2,2-trichloro-1-(decanoylamino)ethyl]carbamothioylamino]benzoic acid

C20H28Cl3N3O3S — CID 3507549

IUPAC3-[[2,2,2-trichloro-1-(decanoylamino)ethyl]carbamothioylamino]benzoic acid
SMILESCCCCCCCCCC(=O)NC(NC(=S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C20H28Cl3N3O3S/c1-2-3-4-5-6-7-8-12-16(27)25-18(20(21,22)23)26-19(30)24-15-11-9-10-14(13-15)17(28)29/h9-11,13,18H,2-8,12H2,1H3,(H,25,27)(H,28,29)(H2,24,26,30)
InChIKeyRPXOCPQSVKGZMV-UHFFFAOYSA-N
MW496.89 g/mol
LogP5.62
Rot. Bonds12

About 3-[[2,2,2-trichloro-1-(decanoylamino)ethyl]carbamothioylamino]benzoic acid

3-[[2,2,2-trichloro-1-(decanoylamino)ethyl]carbamothioylamino]benzoic acid (PubChem CID 3507549) has the molecular formula C20H28Cl3N3O3S and a molecular weight of 496.89 g/mol. Its IUPAC name is 3-[[2,2,2-trichloro-1-(decanoylamino)ethyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3-[[2,2,2-trichloro-1-(decanoylamino)ethyl]carbamothioylamino]benzoic acid
PubChem CID3507549
Molecular FormulaC20H28Cl3N3O3S
Molecular Weight496.89 g/mol
Exact Mass495.09
IUPAC Name3-[[2,2,2-trichloro-1-(decanoylamino)ethyl]carbamothioylamino]benzoic acid
SMILESCCCCCCCCCC(=O)NC(NC(=S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C20H28Cl3N3O3S/c1-2-3-4-5-6-7-8-12-16(27)25-18(20(21,22)23)26-19(30)24-15-11-9-10-14(13-15)17(28)29/h9-11,13,18H,2-8,12H2,1H3,(H,25,27)(H,28,29)(H2,24,26,30)
InChIKeyRPXOCPQSVKGZMV-UHFFFAOYSA-N
XLogP5.62
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.89
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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 3-[[2,2,2-trichloro-1-(decanoylamino)ethyl]carbamothioylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]octadecanamide
CID 4194338
N-[(1R)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]hexadecanamide
CID 98131982
N-[(1R)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]octanamide
CID 98123378
N-[(1S)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]hexanamide
CID 2252609
4-[[2,2,2-trichloro-1-(hexanoylamino)ethyl]carbamothioylamino]benzoic acid
CID 3093407
N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]tetradecanamide
CID 98130379
N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]pentadecanamide
CID 4102388
N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]heptanamide
CID 92837357
3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoic acid
CID 2260023
N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]tetradecanamide
CID 4090269
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]nonanamide
CID 98160970
N-[(1S)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]hexadecanamide
CID 99692880

Frequently Asked Questions

What is the IUPAC name of 3-[[2,2,2-trichloro-1-(decanoylamino)ethyl]carbamothioylamino]benzoic acid?
The IUPAC name of 3-[[2,2,2-trichloro-1-(decanoylamino)ethyl]carbamothioylamino]benzoic acid (CID 3507549) is 3-[[2,2,2-trichloro-1-(decanoylamino)ethyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 3-[[2,2,2-trichloro-1-(decanoylamino)ethyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 3-[[2,2,2-trichloro-1-(decanoylamino)ethyl]carbamothioylamino]benzoic acid is CCCCCCCCCC(=O)NC(NC(=S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl.
What is the InChIKey of 3-[[2,2,2-trichloro-1-(decanoylamino)ethyl]carbamothioylamino]benzoic acid?
The InChIKey is RPXOCPQSVKGZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28Cl3N3O3S/c1-2-3-4-5-6-7-8-12-16(27)25-18(20(21,22)23)26-19(30)24-15-11-9-10-14(13-15)17(28)29/h9-11,13,18H,2-8,12H2,1H3,(H,25,27)(H,28,29)(H2,24,26,30).
What are the key properties of 3-[[2,2,2-trichloro-1-(decanoylamino)ethyl]carbamothioylamino]benzoic acid?
3-[[2,2,2-trichloro-1-(decanoylamino)ethyl]carbamothioylamino]benzoic acid has a molecular weight of 496.89 g/mol, XLogP of 5.62, 12 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,2,2-trichloro-1-(decanoylamino)ethyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 3507549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).