(E)-3-(4-methylphenyl)-N-(3-oxopiperazine-1-carbothioyl)prop-2-enamide

C15H17N3O2S — CID 6232958

IUPAC(E)-3-(4-methylphenyl)-N-(3-oxopiperazine-1-carbothioyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)N2CCNC(=O)C2)cc1
InChIInChI=1S/C15H17N3O2S/c1-11-2-4-12(5-3-11)6-7-13(19)17-15(21)18-9-8-16-14(20)10-18/h2-7H,8-10H2,1H3,(H,16,20)(H,17,19,21)/b7-6+
InChIKeyIKICKBVJIUSCES-VOTSOKGWSA-N
MW303.39 g/mol
LogP0.84
Rot. Bonds2

About (E)-3-(4-methylphenyl)-N-(3-oxopiperazine-1-carbothioyl)prop-2-enamide

(E)-3-(4-methylphenyl)-N-(3-oxopiperazine-1-carbothioyl)prop-2-enamide (PubChem CID 6232958) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is (E)-3-(4-methylphenyl)-N-(3-oxopiperazine-1-carbothioyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methylphenyl)-N-(3-oxopiperazine-1-carbothioyl)prop-2-enamide
PubChem CID6232958
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name(E)-3-(4-methylphenyl)-N-(3-oxopiperazine-1-carbothioyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)N2CCNC(=O)C2)cc1
InChIInChI=1S/C15H17N3O2S/c1-11-2-4-12(5-3-11)6-7-13(19)17-15(21)18-9-8-16-14(20)10-18/h2-7H,8-10H2,1H3,(H,16,20)(H,17,19,21)/b7-6+
InChIKeyIKICKBVJIUSCES-VOTSOKGWSA-N
XLogP0.84
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 50.84
H-Bond Donors ≤ 52
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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Related Compounds

3-(4-methylphenyl)-N-(piperidine-1-carbothioyl)prop-2-enamide
CID 922810
4-[2-(3-methylphenyl)acetyl]piperazin-2-one
CID 55126787
4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-2-one
CID 47064565
3-(4-methoxyphenyl)-N-(pyrrolidine-1-carbothioyl)prop-2-enamide
CID 920758
N-(4-methylpiperazine-1-carbothioyl)-3-phenylprop-2-enamide
CID 4778588
4-(2,5-dimethylbenzoyl)piperazin-2-one
CID 31096061
oxolan-2-ylmethyl 2-[1-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 6234787
(E)-N-(azepane-1-carbothioyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227391
methyl 2-[3-oxo-1-(3-phenylprop-2-enoylcarbamothioyl)piperazin-2-yl]acetate
CID 4927019
4-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperazin-2-one
CID 31095104
(E)-3-(4-methylphenyl)-N-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 2180886
4-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one
CID 77066399

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylphenyl)-N-(3-oxopiperazine-1-carbothioyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-methylphenyl)-N-(3-oxopiperazine-1-carbothioyl)prop-2-enamide (CID 6232958) is (E)-3-(4-methylphenyl)-N-(3-oxopiperazine-1-carbothioyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methylphenyl)-N-(3-oxopiperazine-1-carbothioyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-methylphenyl)-N-(3-oxopiperazine-1-carbothioyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)NC(=S)N2CCNC(=O)C2)cc1.
What is the InChIKey of (E)-3-(4-methylphenyl)-N-(3-oxopiperazine-1-carbothioyl)prop-2-enamide?
The InChIKey is IKICKBVJIUSCES-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-11-2-4-12(5-3-11)6-7-13(19)17-15(21)18-9-8-16-14(20)10-18/h2-7H,8-10H2,1H3,(H,16,20)(H,17,19,21)/b7-6+.
What are the key properties of (E)-3-(4-methylphenyl)-N-(3-oxopiperazine-1-carbothioyl)prop-2-enamide?
(E)-3-(4-methylphenyl)-N-(3-oxopiperazine-1-carbothioyl)prop-2-enamide has a molecular weight of 303.39 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylphenyl)-N-(3-oxopiperazine-1-carbothioyl)prop-2-enamide is sourced from PubChem (CID 6232958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).