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

C15H18FN3OS — CID 812041

IUPAC(E)-3-(4-fluorophenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide
SMILESCN1CCN(C(=S)NC(=O)/C=C/c2ccc(F)cc2)CC1
InChIInChI=1S/C15H18FN3OS/c1-18-8-10-19(11-9-18)15(21)17-14(20)7-4-12-2-5-13(16)6-3-12/h2-7H,8-11H2,1H3,(H,17,20,21)/b7-4+
InChIKeyINTIGYIYXBTCSV-QPJJXVBHSA-N
MW307.39 g/mol
LogP1.49
Rot. Bonds2

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

(E)-3-(4-fluorophenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide (PubChem CID 812041) has the molecular formula C15H18FN3OS and a molecular weight of 307.39 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide
PubChem CID812041
Molecular FormulaC15H18FN3OS
Molecular Weight307.39 g/mol
Exact Mass307.12
IUPAC Name(E)-3-(4-fluorophenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide
SMILESCN1CCN(C(=S)NC(=O)/C=C/c2ccc(F)cc2)CC1
InChIInChI=1S/C15H18FN3OS/c1-18-8-10-19(11-9-18)15(21)17-14(20)7-4-12-2-5-13(16)6-3-12/h2-7H,8-11H2,1H3,(H,17,20,21)/b7-4+
InChIKeyINTIGYIYXBTCSV-QPJJXVBHSA-N
XLogP1.49
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(4-fluorophenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-N-(cyclohexylcarbamothioyl)-3-(4-fluorophenyl)prop-2-enamide
CID 920802
(E)-3-phenyl-N-(thiomorpholine-4-carbothioyl)prop-2-enamide
CID 812582
(E)-3-(4-methylphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide
CID 777810
3-(2-chlorophenyl)-N-[(4-methyl-1-piperazinyl)carbothioyl]acrylamide
CID 1791480
N-[3-(4-fluorophenyl)acryloyl]-N'-isopropylthiourea
CID 1791609
N,N-diallyl-N'-cinnamoylthiourea
CID 1791940
N,N-diallyl-N'-[3-(4-methylphenyl)acryloyl]thiourea
CID 1791998
N-cyclohexyl-N'-[3-(4-fluorophenyl)acryloyl]-N-methylthiourea
CID 1792254
Ethyl 4-({[3-(4-methylphenyl)acryloyl]amino}carbothioyl)-1-piperazinecarboxylate
CID 1028194
(5Z)-1-ethyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 71509637
(2E)-3-(4-fluorophenyl)-N-(morpholin-4-ylcarbonothioyl)prop-2-enamide
CID 786716
N-[(4-methyl-1-piperazinyl)carbothioyl]-3-phenylacrylamide
CID 1788422

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide (CID 812041) is (E)-3-(4-fluorophenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide is CN1CCN(C(=S)NC(=O)/C=C/c2ccc(F)cc2)CC1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide?
The InChIKey is INTIGYIYXBTCSV-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H18FN3OS/c1-18-8-10-19(11-9-18)15(21)17-14(20)7-4-12-2-5-13(16)6-3-12/h2-7H,8-11H2,1H3,(H,17,20,21)/b7-4+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide has a molecular weight of 307.39 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide is sourced from PubChem (CID 812041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).