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

C20H16ClF4N3OS — CID 17334812

IUPAC(E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1
InChIInChI=1S/C20H16ClF4N3OS/c21-14-15(22)17(24)19(18(25)16(14)23)27-8-10-28(11-9-27)20(30)26-13(29)7-6-12-4-2-1-3-5-12/h1-7H,8-11H2,(H,26,29,30)/b7-6+
InChIKeyYAAYEBXIPOXSLO-VOTSOKGWSA-N
MW457.88 g/mol
LogP4.13
Rot. Bonds3

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

(E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-phenylprop-2-enamide (PubChem CID 17334812) has the molecular formula C20H16ClF4N3OS and a molecular weight of 457.88 g/mol. Its IUPAC name is (E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-phenylprop-2-enamide
PubChem CID17334812
Molecular FormulaC20H16ClF4N3OS
Molecular Weight457.88 g/mol
Exact Mass457.06
IUPAC Name(E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1
InChIInChI=1S/C20H16ClF4N3OS/c21-14-15(22)17(24)19(18(25)16(14)23)27-8-10-28(11-9-27)20(30)26-13(29)7-6-12-4-2-1-3-5-12/h1-7H,8-11H2,(H,26,29,30)/b7-6+
InChIKeyYAAYEBXIPOXSLO-VOTSOKGWSA-N
XLogP4.13
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.88
LogP ≤ 54.13
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-(2,4-dichlorophenyl)prop-2-enamide
CID 17334813
N-(4-methylpiperazine-1-carbothioyl)-3-phenylprop-2-enamide
CID 4778588
(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]-2-nitrobenzamide
CID 4903290
(E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(4-chlorophenyl)prop-2-enamide
CID 17195753
N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-ethoxybenzamide
CID 17334781
3-(4-methylphenyl)-N-(piperidine-1-carbothioyl)prop-2-enamide
CID 922810
(E)-N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 17116204
[(E)-3-phenylprop-2-enoyl]carbamic acid
CID 140993183
(E)-3-(4-chlorophenyl)-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]prop-2-enamide
CID 6080314
3-(4-methoxyphenyl)-N-(pyrrolidine-1-carbothioyl)prop-2-enamide
CID 920758

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-phenylprop-2-enamide (CID 17334812) is (E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)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-phenylprop-2-enamide?
The InChIKey is YAAYEBXIPOXSLO-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H16ClF4N3OS/c21-14-15(22)17(24)19(18(25)16(14)23)27-8-10-28(11-9-27)20(30)26-13(29)7-6-12-4-2-1-3-5-12/h1-7H,8-11H2,(H,26,29,30)/b7-6+.
What are the key properties of (E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-phenylprop-2-enamide?
(E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-phenylprop-2-enamide has a molecular weight of 457.88 g/mol, XLogP of 4.13, 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-phenylprop-2-enamide is sourced from PubChem (CID 17334812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).