3-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamothioylamino]benzoate

C19H15Cl3N3O3S- — CID 2252557

IUPAC3-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamothioylamino]benzoate
SMILESO=C(/C=C/c1ccccc1)NC(NC(=S)Nc1cccc(C(=O)[O-])c1)C(Cl)(Cl)Cl
InChIInChI=1S/C19H16Cl3N3O3S/c20-19(21,22)17(24-15(26)10-9-12-5-2-1-3-6-12)25-18(29)23-14-8-4-7-13(11-14)16(27)28/h1-11,17H,(H,24,26)(H,27,28)(H2,23,25,29)/p-1/b10-9+
InChIKeyLSXABRJKGGWCEY-MDZDMXLPSA-M
MW471.77 g/mol
LogP2.86
Rot. Bonds6

About 3-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamothioylamino]benzoate

3-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamothioylamino]benzoate (PubChem CID 2252557) has the molecular formula C19H15Cl3N3O3S- and a molecular weight of 471.77 g/mol. Its IUPAC name is 3-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Name3-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamothioylamino]benzoate
PubChem CID2252557
Molecular FormulaC19H15Cl3N3O3S-
Molecular Weight471.77 g/mol
Exact Mass469.99
IUPAC Name3-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamothioylamino]benzoate
SMILESO=C(/C=C/c1ccccc1)NC(NC(=S)Nc1cccc(C(=O)[O-])c1)C(Cl)(Cl)Cl
InChIInChI=1S/C19H16Cl3N3O3S/c20-19(21,22)17(24-15(26)10-9-12-5-2-1-3-6-12)25-18(29)23-14-8-4-7-13(11-14)16(27)28/h1-11,17H,(H,24,26)(H,27,28)(H2,23,25,29)/p-1/b10-9+
InChIKeyLSXABRJKGGWCEY-MDZDMXLPSA-M
XLogP2.86
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.77
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-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
4-[[2,2,2-trichloro-1-(3-phenylprop-2-enoylamino)ethyl]carbamothioylamino]benzoic acid
CID 2829977
3-phenyl-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]prop-2-enamide
CID 3700434
3-[[(1S)-2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]carbamothioylamino]benzoate
CID 2145657
(Z)-N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
CID 92846953
3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoate
CID 2260022
N-[1-(1,3-benzothiazol-6-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
CID 91234459
(E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 2252534
(Z)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 92970028
3-[(2,2,2-trichloro-1-formamidoethyl)carbamothioylamino]benzoic acid
CID 134099289
N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]benzamide
CID 1101114

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamothioylamino]benzoate?
The IUPAC name of 3-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamothioylamino]benzoate (CID 2252557) is 3-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamothioylamino]benzoate.
What is the SMILES notation for 3-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamothioylamino]benzoate?
The canonical SMILES for 3-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamothioylamino]benzoate is O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1cccc(C(=O)[O-])c1)C(Cl)(Cl)Cl.
What is the InChIKey of 3-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamothioylamino]benzoate?
The InChIKey is LSXABRJKGGWCEY-MDZDMXLPSA-M. The full InChI is InChI=1S/C19H16Cl3N3O3S/c20-19(21,22)17(24-15(26)10-9-12-5-2-1-3-6-12)25-18(29)23-14-8-4-7-13(11-14)16(27)28/h1-11,17H,(H,24,26)(H,27,28)(H2,23,25,29)/p-1/b10-9+.
What are the key properties of 3-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamothioylamino]benzoate?
3-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamothioylamino]benzoate has a molecular weight of 471.77 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamothioylamino]benzoate is sourced from PubChem (CID 2252557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).