(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-[(4-methylpiperazine-1-carbothioyl)amino]ethyl]prop-2-enamide

C15H19Cl3N4OS2 — CID 54591742

IUPAC(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-[(4-methylpiperazine-1-carbothioyl)amino]ethyl]prop-2-enamide
SMILESCN1CCN(C(=S)NC(NC(=O)/C=C/c2cccs2)C(Cl)(Cl)Cl)CC1
InChIInChI=1S/C15H19Cl3N4OS2/c1-21-6-8-22(9-7-21)14(24)20-13(15(16,17)18)19-12(23)5-4-11-3-2-10-25-11/h2-5,10,13H,6-9H2,1H3,(H,19,23)(H,20,24)/b5-4+
InChIKeyWXVKAFJIZHYPCZ-SNAWJCMRSA-N
MW441.84 g/mol
LogP2.70
Rot. Bonds4

About (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-[(4-methylpiperazine-1-carbothioyl)amino]ethyl]prop-2-enamide

(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-[(4-methylpiperazine-1-carbothioyl)amino]ethyl]prop-2-enamide (PubChem CID 54591742) has the molecular formula C15H19Cl3N4OS2 and a molecular weight of 441.84 g/mol. Its IUPAC name is (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-[(4-methylpiperazine-1-carbothioyl)amino]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-[(4-methylpiperazine-1-carbothioyl)amino]ethyl]prop-2-enamide
PubChem CID54591742
Molecular FormulaC15H19Cl3N4OS2
Molecular Weight441.84 g/mol
Exact Mass440.01
IUPAC Name(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-[(4-methylpiperazine-1-carbothioyl)amino]ethyl]prop-2-enamide
SMILESCN1CCN(C(=S)NC(NC(=O)/C=C/c2cccs2)C(Cl)(Cl)Cl)CC1
InChIInChI=1S/C15H19Cl3N4OS2/c1-21-6-8-22(9-7-21)14(24)20-13(15(16,17)18)19-12(23)5-4-11-3-2-10-25-11/h2-5,10,13H,6-9H2,1H3,(H,19,23)(H,20,24)/b5-4+
InChIKeyWXVKAFJIZHYPCZ-SNAWJCMRSA-N
XLogP2.70
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.84
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-[(4-methylpiperazine-1-carbothioyl)amino]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-[(4-methylpiperazine-1-carbothioyl)amino]ethyl]prop-2-enamide (CID 54591742) is (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-[(4-methylpiperazine-1-carbothioyl)amino]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-[(4-methylpiperazine-1-carbothioyl)amino]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-[(4-methylpiperazine-1-carbothioyl)amino]ethyl]prop-2-enamide is CN1CCN(C(=S)NC(NC(=O)/C=C/c2cccs2)C(Cl)(Cl)Cl)CC1.
What is the InChIKey of (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-[(4-methylpiperazine-1-carbothioyl)amino]ethyl]prop-2-enamide?
The InChIKey is WXVKAFJIZHYPCZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H19Cl3N4OS2/c1-21-6-8-22(9-7-21)14(24)20-13(15(16,17)18)19-12(23)5-4-11-3-2-10-25-11/h2-5,10,13H,6-9H2,1H3,(H,19,23)(H,20,24)/b5-4+.
What are the key properties of (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-[(4-methylpiperazine-1-carbothioyl)amino]ethyl]prop-2-enamide?
(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-[(4-methylpiperazine-1-carbothioyl)amino]ethyl]prop-2-enamide has a molecular weight of 441.84 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-[(4-methylpiperazine-1-carbothioyl)amino]ethyl]prop-2-enamide is sourced from PubChem (CID 54591742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).