4-[[2,2,2-trichloro-1-(hexanoylamino)ethyl]carbamothioylamino]benzoic acid

C16H20Cl3N3O3S — CID 3093407

IUPAC4-[[2,2,2-trichloro-1-(hexanoylamino)ethyl]carbamothioylamino]benzoic acid
SMILESCCCCCC(=O)NC(NC(=S)Nc1ccc(C(=O)O)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H20Cl3N3O3S/c1-2-3-4-5-12(23)21-14(16(17,18)19)22-15(26)20-11-8-6-10(7-9-11)13(24)25/h6-9,14H,2-5H2,1H3,(H,21,23)(H,24,25)(H2,20,22,26)
InChIKeyKLNHXRXDHYCJIA-UHFFFAOYSA-N
MW440.78 g/mol
LogP4.06
Rot. Bonds8

About 4-[[2,2,2-trichloro-1-(hexanoylamino)ethyl]carbamothioylamino]benzoic acid

4-[[2,2,2-trichloro-1-(hexanoylamino)ethyl]carbamothioylamino]benzoic acid (PubChem CID 3093407) has the molecular formula C16H20Cl3N3O3S and a molecular weight of 440.78 g/mol. Its IUPAC name is 4-[[2,2,2-trichloro-1-(hexanoylamino)ethyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-[[2,2,2-trichloro-1-(hexanoylamino)ethyl]carbamothioylamino]benzoic acid
PubChem CID3093407
Molecular FormulaC16H20Cl3N3O3S
Molecular Weight440.78 g/mol
Exact Mass439.03
IUPAC Name4-[[2,2,2-trichloro-1-(hexanoylamino)ethyl]carbamothioylamino]benzoic acid
SMILESCCCCCC(=O)NC(NC(=S)Nc1ccc(C(=O)O)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H20Cl3N3O3S/c1-2-3-4-5-12(23)21-14(16(17,18)19)22-15(26)20-11-8-6-10(7-9-11)13(24)25/h6-9,14H,2-5H2,1H3,(H,21,23)(H,24,25)(H2,20,22,26)
InChIKeyKLNHXRXDHYCJIA-UHFFFAOYSA-N
XLogP4.06
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.78
LogP ≤ 54.06
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 4-[[2,2,2-trichloro-1-(hexanoylamino)ethyl]carbamothioylamino]benzoic acid with MolForge

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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
methyl 4-[[2,2,2-trichloro-1-(tetradecanoylamino)ethyl]carbamothioylamino]benzoate
CID 4140618
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
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]pentanamide
CID 40518174
3-[[2,2,2-trichloro-1-(decanoylamino)ethyl]carbamothioylamino]benzoic acid
CID 3507549
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
N-[(1S)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]hexanamide
CID 2252609
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]butanamide
CID 2133219

Frequently Asked Questions

What is the IUPAC name of 4-[[2,2,2-trichloro-1-(hexanoylamino)ethyl]carbamothioylamino]benzoic acid?
The IUPAC name of 4-[[2,2,2-trichloro-1-(hexanoylamino)ethyl]carbamothioylamino]benzoic acid (CID 3093407) is 4-[[2,2,2-trichloro-1-(hexanoylamino)ethyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-[[2,2,2-trichloro-1-(hexanoylamino)ethyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 4-[[2,2,2-trichloro-1-(hexanoylamino)ethyl]carbamothioylamino]benzoic acid is CCCCCC(=O)NC(NC(=S)Nc1ccc(C(=O)O)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of 4-[[2,2,2-trichloro-1-(hexanoylamino)ethyl]carbamothioylamino]benzoic acid?
The InChIKey is KLNHXRXDHYCJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl3N3O3S/c1-2-3-4-5-12(23)21-14(16(17,18)19)22-15(26)20-11-8-6-10(7-9-11)13(24)25/h6-9,14H,2-5H2,1H3,(H,21,23)(H,24,25)(H2,20,22,26).
What are the key properties of 4-[[2,2,2-trichloro-1-(hexanoylamino)ethyl]carbamothioylamino]benzoic acid?
4-[[2,2,2-trichloro-1-(hexanoylamino)ethyl]carbamothioylamino]benzoic acid has a molecular weight of 440.78 g/mol, XLogP of 4.06, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,2,2-trichloro-1-(hexanoylamino)ethyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 3093407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).