(Z)-N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-phenylprop-2-enamide

C20H19Cl3N4O2S — CID 92846953

IUPAC(Z)-N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
SMILESCC(=O)Nc1ccc(NC(=S)N[C@@H](NC(=O)/C=C\c2ccccc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C20H19Cl3N4O2S/c1-13(28)24-15-8-10-16(11-9-15)25-19(30)27-18(20(21,22)23)26-17(29)12-7-14-5-3-2-4-6-14/h2-12,18H,1H3,(H,24,28)(H,26,29)(H2,25,27,30)/b12-7-/t18-/m1/s1
InChIKeyMXFYDLFFAMIPPC-RYKGSNAESA-N
MW485.82 g/mol
LogP4.46
Rot. Bonds6

About (Z)-N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-phenylprop-2-enamide

(Z)-N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-phenylprop-2-enamide (PubChem CID 92846953) has the molecular formula C20H19Cl3N4O2S and a molecular weight of 485.82 g/mol. Its IUPAC name is (Z)-N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
PubChem CID92846953
Molecular FormulaC20H19Cl3N4O2S
Molecular Weight485.82 g/mol
Exact Mass484.03
IUPAC Name(Z)-N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
SMILESCC(=O)Nc1ccc(NC(=S)N[C@@H](NC(=O)/C=C\c2ccccc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C20H19Cl3N4O2S/c1-13(28)24-15-8-10-16(11-9-15)25-19(30)27-18(20(21,22)23)26-17(29)12-7-14-5-3-2-4-6-14/h2-12,18H,1H3,(H,24,28)(H,26,29)(H2,25,27,30)/b12-7-/t18-/m1/s1
InChIKeyMXFYDLFFAMIPPC-RYKGSNAESA-N
XLogP4.46
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.82
LogP ≤ 54.46
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

4-[[2,2,2-trichloro-1-(3-phenylprop-2-enoylamino)ethyl]carbamothioylamino]benzoic acid
CID 2829977
(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-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
CID 2830638
N-[4-(acetylcarbamothioylamino)phenyl]-3-phenylprop-2-enamide
CID 960900
N-(4-acetamidophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51160433
N-[1-(1,3-benzothiazol-2-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
CID 90934902

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-phenylprop-2-enamide?
The IUPAC name of (Z)-N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-phenylprop-2-enamide (CID 92846953) is (Z)-N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (Z)-N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (Z)-N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-phenylprop-2-enamide is CC(=O)Nc1ccc(NC(=S)N[C@@H](NC(=O)/C=C\c2ccccc2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of (Z)-N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-phenylprop-2-enamide?
The InChIKey is MXFYDLFFAMIPPC-RYKGSNAESA-N. The full InChI is InChI=1S/C20H19Cl3N4O2S/c1-13(28)24-15-8-10-16(11-9-15)25-19(30)27-18(20(21,22)23)26-17(29)12-7-14-5-3-2-4-6-14/h2-12,18H,1H3,(H,24,28)(H,26,29)(H2,25,27,30)/b12-7-/t18-/m1/s1.
What are the key properties of (Z)-N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-phenylprop-2-enamide?
(Z)-N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-phenylprop-2-enamide has a molecular weight of 485.82 g/mol, XLogP of 4.46, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 92846953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).