4-[[2,2,2-trichloro-1-(3-phenylprop-2-enoylamino)ethyl]carbamothioylamino]benzoic acid

C19H16Cl3N3O3S — CID 2829977

IUPAC4-[[2,2,2-trichloro-1-(3-phenylprop-2-enoylamino)ethyl]carbamothioylamino]benzoic acid
SMILESO=C(C=Cc1ccccc1)NC(NC(=S)Nc1ccc(C(=O)O)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C19H16Cl3N3O3S/c20-19(21,22)17(24-15(26)11-6-12-4-2-1-3-5-12)25-18(29)23-14-9-7-13(8-10-14)16(27)28/h1-11,17H,(H,24,26)(H,27,28)(H2,23,25,29)
InChIKeyCZEUXLLHWHUTFN-UHFFFAOYSA-N
MW472.78 g/mol
LogP4.20
Rot. Bonds6

About 4-[[2,2,2-trichloro-1-(3-phenylprop-2-enoylamino)ethyl]carbamothioylamino]benzoic acid

4-[[2,2,2-trichloro-1-(3-phenylprop-2-enoylamino)ethyl]carbamothioylamino]benzoic acid (PubChem CID 2829977) has the molecular formula C19H16Cl3N3O3S and a molecular weight of 472.78 g/mol. Its IUPAC name is 4-[[2,2,2-trichloro-1-(3-phenylprop-2-enoylamino)ethyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-[[2,2,2-trichloro-1-(3-phenylprop-2-enoylamino)ethyl]carbamothioylamino]benzoic acid
PubChem CID2829977
Molecular FormulaC19H16Cl3N3O3S
Molecular Weight472.78 g/mol
Exact Mass471.00
IUPAC Name4-[[2,2,2-trichloro-1-(3-phenylprop-2-enoylamino)ethyl]carbamothioylamino]benzoic acid
SMILESO=C(C=Cc1ccccc1)NC(NC(=S)Nc1ccc(C(=O)O)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C19H16Cl3N3O3S/c20-19(21,22)17(24-15(26)11-6-12-4-2-1-3-5-12)25-18(29)23-14-9-7-13(8-10-14)16(27)28/h1-11,17H,(H,24,26)(H,27,28)(H2,23,25,29)
InChIKeyCZEUXLLHWHUTFN-UHFFFAOYSA-N
XLogP4.20
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.78
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
CID 92846953
(E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 2252534
3-phenyl-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]prop-2-enamide
CID 3700434
(Z)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 2133230
3-phenyl-N-[2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 2829965
3-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamothioylamino]benzoate
CID 2252557
N-[1-(1,3-benzothiazol-6-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
CID 91234459
(Z)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 92970028
N-[1-(1,3-benzothiazol-2-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
CID 90934902
4-[[2,2,2-trichloro-1-(hexanoylamino)ethyl]carbamothioylamino]benzoic acid
CID 3093407
4-[[(1S)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 1106829
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3841401

Frequently Asked Questions

What is the IUPAC name of 4-[[2,2,2-trichloro-1-(3-phenylprop-2-enoylamino)ethyl]carbamothioylamino]benzoic acid?
The IUPAC name of 4-[[2,2,2-trichloro-1-(3-phenylprop-2-enoylamino)ethyl]carbamothioylamino]benzoic acid (CID 2829977) is 4-[[2,2,2-trichloro-1-(3-phenylprop-2-enoylamino)ethyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-[[2,2,2-trichloro-1-(3-phenylprop-2-enoylamino)ethyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 4-[[2,2,2-trichloro-1-(3-phenylprop-2-enoylamino)ethyl]carbamothioylamino]benzoic acid is O=C(C=Cc1ccccc1)NC(NC(=S)Nc1ccc(C(=O)O)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of 4-[[2,2,2-trichloro-1-(3-phenylprop-2-enoylamino)ethyl]carbamothioylamino]benzoic acid?
The InChIKey is CZEUXLLHWHUTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3N3O3S/c20-19(21,22)17(24-15(26)11-6-12-4-2-1-3-5-12)25-18(29)23-14-9-7-13(8-10-14)16(27)28/h1-11,17H,(H,24,26)(H,27,28)(H2,23,25,29).
What are the key properties of 4-[[2,2,2-trichloro-1-(3-phenylprop-2-enoylamino)ethyl]carbamothioylamino]benzoic acid?
4-[[2,2,2-trichloro-1-(3-phenylprop-2-enoylamino)ethyl]carbamothioylamino]benzoic acid has a molecular weight of 472.78 g/mol, XLogP of 4.20, 6 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-(3-phenylprop-2-enoylamino)ethyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 2829977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).