(E)-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]-3-(4-methylphenyl)prop-2-enamide

C21H22FN3OS — CID 1244551

IUPAC(E)-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H22FN3OS/c1-16-2-4-17(5-3-16)6-11-20(26)23-21(27)25-14-12-24(13-15-25)19-9-7-18(22)8-10-19/h2-11H,12-15H2,1H3,(H,23,26,27)/b11-6+
InChIKeyQWINBJKKDSKHOR-IZZDOVSWSA-N
MW383.49 g/mol
LogP3.37
Rot. Bonds3

About (E)-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]-3-(4-methylphenyl)prop-2-enamide

(E)-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 1244551) has the molecular formula C21H22FN3OS and a molecular weight of 383.49 g/mol. Its IUPAC name is (E)-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID1244551
Molecular FormulaC21H22FN3OS
Molecular Weight383.49 g/mol
Exact Mass383.15
IUPAC Name(E)-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H22FN3OS/c1-16-2-4-17(5-3-16)6-11-20(26)23-21(27)25-14-12-24(13-15-25)19-9-7-18(22)8-10-19/h2-11H,12-15H2,1H3,(H,23,26,27)/b11-6+
InChIKeyQWINBJKKDSKHOR-IZZDOVSWSA-N
XLogP3.37
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.37
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]-3-(4-methylphenyl)prop-2-enamide (CID 1244551) is (E)-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)NC(=S)N2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of (E)-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is QWINBJKKDSKHOR-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H22FN3OS/c1-16-2-4-17(5-3-16)6-11-20(26)23-21(27)25-14-12-24(13-15-25)19-9-7-18(22)8-10-19/h2-11H,12-15H2,1H3,(H,23,26,27)/b11-6+.
What are the key properties of (E)-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]-3-(4-methylphenyl)prop-2-enamide?
(E)-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 383.49 g/mol, XLogP of 3.37, 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-fluorophenyl)piperazine-1-carbothioyl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 1244551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).