(E)-3-(4-methoxyphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide

C16H21N3O2S — CID 812046

IUPAC(E)-3-(4-methoxyphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)N2CCN(C)CC2)cc1
InChIInChI=1S/C16H21N3O2S/c1-18-9-11-19(12-10-18)16(22)17-15(20)8-5-13-3-6-14(21-2)7-4-13/h3-8H,9-12H2,1-2H3,(H,17,20,22)/b8-5+
InChIKeyZBFQDWAYBOSLFG-VMPITWQZSA-N
MW319.43 g/mol
LogP1.36
Rot. Bonds3

About (E)-3-(4-methoxyphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide

(E)-3-(4-methoxyphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide (PubChem CID 812046) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide
PubChem CID812046
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name(E)-3-(4-methoxyphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)N2CCN(C)CC2)cc1
InChIInChI=1S/C16H21N3O2S/c1-18-9-11-19(12-10-18)16(22)17-15(20)8-5-13-3-6-14(21-2)7-4-13/h3-8H,9-12H2,1-2H3,(H,17,20,22)/b8-5+
InChIKeyZBFQDWAYBOSLFG-VMPITWQZSA-N
XLogP1.36
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

AN-329/40202919
CID 1070213
5-(4-methoxy-3-methylbenzylidene)-1-methyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 900247
(2E)-1-(4-ethylpiperazinyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5826833
(E)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 840199
5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5874667
4,6(1H,5H)-Pyrimidinedione, dihydro-5-((4-methoxyphenyl)methylene)-2-thioxo-
CID 677067
(2E)-3-(2-methoxyphenyl)-N-(morpholin-4-ylcarbonothioyl)prop-2-enamide
CID 969022
N,N-diallyl-N'-[3-(4-methoxyphenyl)acryloyl]thiourea
CID 1791979
N-cyclohexyl-N'-[3-(2-methoxyphenyl)acryloyl]-N-methylthiourea
CID 1792263
1-{[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioyl}piperidine-3-carboxamide
CID 5845871
(3Z,6Z)-3-hexylidene-6-[(4-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione
CID 162665437
(3Z,6Z)-3-heptylidene-6-[(4-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione
CID 162675622

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxyphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide (CID 812046) is (E)-3-(4-methoxyphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NC(=S)N2CCN(C)CC2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide?
The InChIKey is ZBFQDWAYBOSLFG-VMPITWQZSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-18-9-11-19(12-10-18)16(22)17-15(20)8-5-13-3-6-14(21-2)7-4-13/h3-8H,9-12H2,1-2H3,(H,17,20,22)/b8-5+.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide?
(E)-3-(4-methoxyphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide has a molecular weight of 319.43 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide is sourced from PubChem (CID 812046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).