(E)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide

C22H24N4O2S — CID 6234931

IUPAC(E)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
SMILESCN1CCN(C(=O)c2ccccc2NC(=S)NC(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H24N4O2S/c1-25-13-15-26(16-14-25)21(28)18-9-5-6-10-19(18)23-22(29)24-20(27)12-11-17-7-3-2-4-8-17/h2-12H,13-16H2,1H3,(H2,23,24,27,29)/b12-11+
InChIKeyYQWAIMABQDZRHF-VAWYXSNFSA-N
MW408.53 g/mol
LogP2.60
Rot. Bonds4

About (E)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide

(E)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 6234931) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is (E)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
PubChem CID6234931
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name(E)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
SMILESCN1CCN(C(=O)c2ccccc2NC(=S)NC(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H24N4O2S/c1-25-13-15-26(16-14-25)21(28)18-9-5-6-10-19(18)23-22(29)24-20(27)12-11-17-7-3-2-4-8-17/h2-12H,13-16H2,1H3,(H2,23,24,27,29)/b12-11+
InChIKeyYQWAIMABQDZRHF-VAWYXSNFSA-N
XLogP2.60
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(E)-3-(4-fluorophenyl)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 6234935
(E)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187237
(E)-3-(4-methoxyphenyl)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 6234009
N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]acetamide
CID 4943816
(E)-3-(4-methylphenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 6234122
(E)-3-(4-ethoxyphenyl)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 17227458
(E)-3-(4-chlorophenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 17195744
3-(4-fluorophenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 4933223
(E)-3-(4-methoxyphenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 6234600
N-(4-methylpiperazine-1-carbothioyl)-3-phenylprop-2-enamide
CID 4778588
(E)-N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227491
2-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4943808

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide (CID 6234931) is (E)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide is CN1CCN(C(=O)c2ccccc2NC(=S)NC(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of (E)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide?
The InChIKey is YQWAIMABQDZRHF-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-25-13-15-26(16-14-25)21(28)18-9-5-6-10-19(18)23-22(29)24-20(27)12-11-17-7-3-2-4-8-17/h2-12H,13-16H2,1H3,(H2,23,24,27,29)/b12-11+.
What are the key properties of (E)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide?
(E)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 408.53 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 6234931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).