(E)-3-(4-fluorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide

C21H23FN4O3S2 — CID 6211764

IUPAC(E)-3-(4-fluorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C21H23FN4O3S2/c1-25-12-14-26(15-13-25)31(28,29)19-9-7-18(8-10-19)23-21(30)24-20(27)11-4-16-2-5-17(22)6-3-16/h2-11H,12-15H2,1H3,(H2,23,24,27,30)/b11-4+
InChIKeyREOHKJXCVCTOIB-NYYWCZLTSA-N
MW462.57 g/mol
LogP2.29
Rot. Bonds5

About (E)-3-(4-fluorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide

(E)-3-(4-fluorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide (PubChem CID 6211764) has the molecular formula C21H23FN4O3S2 and a molecular weight of 462.57 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
PubChem CID6211764
Molecular FormulaC21H23FN4O3S2
Molecular Weight462.57 g/mol
Exact Mass462.12
IUPAC Name(E)-3-(4-fluorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C21H23FN4O3S2/c1-25-12-14-26(15-13-25)31(28,29)19-9-7-18(8-10-19)23-21(30)24-20(27)11-4-16-2-5-17(22)6-3-16/h2-11H,12-15H2,1H3,(H2,23,24,27,30)/b11-4+
InChIKeyREOHKJXCVCTOIB-NYYWCZLTSA-N
XLogP2.29
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide (CID 6211764) is (E)-3-(4-fluorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide is CN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(F)cc3)cc2)CC1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide?
The InChIKey is REOHKJXCVCTOIB-NYYWCZLTSA-N. The full InChI is InChI=1S/C21H23FN4O3S2/c1-25-12-14-26(15-13-25)31(28,29)19-9-7-18(8-10-19)23-21(30)24-20(27)11-4-16-2-5-17(22)6-3-16/h2-11H,12-15H2,1H3,(H2,23,24,27,30)/b11-4+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide has a molecular weight of 462.57 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 6211764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).