(E)-N-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-8-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide

C21H27Cl3N4OS — CID 178128725

IUPAC(E)-N-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-8-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(NC(=S)NC1CCCC2CCCNC21)C(Cl)(Cl)Cl
InChIInChI=1S/C21H27Cl3N4OS/c22-21(23,24)19(27-17(29)12-11-14-6-2-1-3-7-14)28-20(30)26-16-10-4-8-15-9-5-13-25-18(15)16/h1-3,6-7,11-12,15-16,18-19,25H,4-5,8-10,13H2,(H,27,29)(H2,26,28,30)/b12-11+
InChIKeyMAPJVACKRYQGRO-VAWYXSNFSA-N
MW489.90 g/mol
LogP3.90
Rot. Bonds5

About (E)-N-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-8-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide

(E)-N-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-8-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide (PubChem CID 178128725) has the molecular formula C21H27Cl3N4OS and a molecular weight of 489.90 g/mol. Its IUPAC name is (E)-N-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-8-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-8-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
PubChem CID178128725
Molecular FormulaC21H27Cl3N4OS
Molecular Weight489.90 g/mol
Exact Mass488.10
IUPAC Name(E)-N-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-8-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(NC(=S)NC1CCCC2CCCNC21)C(Cl)(Cl)Cl
InChIInChI=1S/C21H27Cl3N4OS/c22-21(23,24)19(27-17(29)12-11-14-6-2-1-3-7-14)28-20(30)26-16-10-4-8-15-9-5-13-25-18(15)16/h1-3,6-7,11-12,15-16,18-19,25H,4-5,8-10,13H2,(H,27,29)(H2,26,28,30)/b12-11+
InChIKeyMAPJVACKRYQGRO-VAWYXSNFSA-N
XLogP3.90
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.90
LogP ≤ 53.90
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

3-phenyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]prop-2-enamide
CID 3096947
4-[[2,2,2-trichloro-1-(3-phenylprop-2-enoylamino)ethyl]carbamothioylamino]benzoic acid
CID 2829977
(Z)-N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
CID 92846953
(E)-3-phenyl-N-[2,2,2-trichloro-1-[[(Z)-(2-cyclopropyltetrazolidin-5-ylidene)carbamothioyl]amino]ethyl]prop-2-enamide
CID 135503498
(E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]prop-2-enamide
CID 7024671
(Z)-3-phenyl-N-[2,2,2-trichloro-1-(2-phenylethylamino)ethyl]prop-2-enamide
CID 21177421
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
(E)-3-phenyl-N-[(1S,2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 1334632
(Z)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 92970028
(E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 2252534

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-8-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-8-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide (CID 178128725) is (E)-N-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-8-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-8-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-8-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NC(NC(=S)NC1CCCC2CCCNC21)C(Cl)(Cl)Cl.
What is the InChIKey of (E)-N-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-8-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide?
The InChIKey is MAPJVACKRYQGRO-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H27Cl3N4OS/c22-21(23,24)19(27-17(29)12-11-14-6-2-1-3-7-14)28-20(30)26-16-10-4-8-15-9-5-13-25-18(15)16/h1-3,6-7,11-12,15-16,18-19,25H,4-5,8-10,13H2,(H,27,29)(H2,26,28,30)/b12-11+.
What are the key properties of (E)-N-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-8-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide?
(E)-N-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-8-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide has a molecular weight of 489.90 g/mol, XLogP of 3.90, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-8-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 178128725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).