(E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide

C20H14Cl3F4N3OS — CID 17334813

IUPAC(E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1
InChIInChI=1S/C20H14Cl3F4N3OS/c21-11-3-1-10(12(22)9-11)2-4-13(31)28-20(32)30-7-5-29(6-8-30)19-17(26)15(24)14(23)16(25)18(19)27/h1-4,9H,5-8H2,(H,28,31,32)/b4-2+
InChIKeyQLOWEXUYANWDKO-DUXPYHPUSA-N
MW526.77 g/mol
LogP5.44
Rot. Bonds3

About (E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide

(E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide (PubChem CID 17334813) has the molecular formula C20H14Cl3F4N3OS and a molecular weight of 526.77 g/mol. Its IUPAC name is (E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
PubChem CID17334813
Molecular FormulaC20H14Cl3F4N3OS
Molecular Weight526.77 g/mol
Exact Mass524.99
IUPAC Name(E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1
InChIInChI=1S/C20H14Cl3F4N3OS/c21-11-3-1-10(12(22)9-11)2-4-13(31)28-20(32)30-7-5-29(6-8-30)19-17(26)15(24)14(23)16(25)18(19)27/h1-4,9H,5-8H2,(H,28,31,32)/b4-2+
InChIKeyQLOWEXUYANWDKO-DUXPYHPUSA-N
XLogP5.44
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.77
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-phenylprop-2-enamide
CID 17334812
(E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17334856
4-chloro-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]benzamide
CID 17334762
N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 17334833
3-(2,4-dichlorophenyl)-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide
CID 4264080
N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-ethoxybenzamide
CID 17334781
N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-2-nitrobenzamide
CID 4903290
3,5-dichloro-2-methoxy-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide
CID 17112069
N-(3-chloro-2-piperidin-1-ylphenyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 4590668
(E)-3-(2,4-dichlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide
CID 17115724
(E)-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 6126200
(E)-3-(2,4-dichlorophenyl)-N-[3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6113892

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide (CID 17334813) is (E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1.
What is the InChIKey of (E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide?
The InChIKey is QLOWEXUYANWDKO-DUXPYHPUSA-N. The full InChI is InChI=1S/C20H14Cl3F4N3OS/c21-11-3-1-10(12(22)9-11)2-4-13(31)28-20(32)30-7-5-29(6-8-30)19-17(26)15(24)14(23)16(25)18(19)27/h1-4,9H,5-8H2,(H,28,31,32)/b4-2+.
What are the key properties of (E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide?
(E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide has a molecular weight of 526.77 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 17334813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).