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

C16H21N3OS — CID 777810

IUPAC(E)-3-(4-methylphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)N2CCN(C)CC2)cc1
InChIInChI=1S/C16H21N3OS/c1-13-3-5-14(6-4-13)7-8-15(20)17-16(21)19-11-9-18(2)10-12-19/h3-8H,9-12H2,1-2H3,(H,17,20,21)/b8-7+
InChIKeyRSJZMNOQEJTTHS-BQYQJAHWSA-N
MW303.43 g/mol
LogP1.66
Rot. Bonds2

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

(E)-3-(4-methylphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide (PubChem CID 777810) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is (E)-3-(4-methylphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methylphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide
PubChem CID777810
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name(E)-3-(4-methylphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)N2CCN(C)CC2)cc1
InChIInChI=1S/C16H21N3OS/c1-13-3-5-14(6-4-13)7-8-15(20)17-16(21)19-11-9-18(2)10-12-19/h3-8H,9-12H2,1-2H3,(H,17,20,21)/b8-7+
InChIKeyRSJZMNOQEJTTHS-BQYQJAHWSA-N
XLogP1.66
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 51.66
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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Related Compounds

(E)-3-phenyl-N-(thiomorpholine-4-carbothioyl)prop-2-enamide
CID 812582
N-[(4-methyl-1-piperazinyl)carbothioyl]-3-(1-naphthyl)acrylamide
CID 1791457
3-(2-chlorophenyl)-N-[(4-methyl-1-piperazinyl)carbothioyl]acrylamide
CID 1791480
N,N-diallyl-N'-cinnamoylthiourea
CID 1791940
N,N-diallyl-N'-[3-(4-methylphenyl)acryloyl]thiourea
CID 1791998
(E)-3-(4-fluorophenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide
CID 812041
Ethyl 4-({[3-(4-methylphenyl)acryloyl]amino}carbothioyl)-1-piperazinecarboxylate
CID 1028194
(5Z)-1-ethyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 71509637
N-[(4-methyl-1-piperazinyl)carbothioyl]-3-phenylacrylamide
CID 1788422
(E)-N-(4-Benzyl-piperazine-1-carbothioyl)-3-(4-fluoro-phenyl)-acrylamide
CID 1933248
(3E,5E)-N-butyl-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carbothioamide
CID 155534511
3-(4-fluorophenyl)-N-(1-piperidinylcarbonothioyl)acrylamide
CID 5400211

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-methylphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide (CID 777810) is (E)-3-(4-methylphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methylphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-methylphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)NC(=S)N2CCN(C)CC2)cc1.
What is the InChIKey of (E)-3-(4-methylphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide?
The InChIKey is RSJZMNOQEJTTHS-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-13-3-5-14(6-4-13)7-8-15(20)17-16(21)19-11-9-18(2)10-12-19/h3-8H,9-12H2,1-2H3,(H,17,20,21)/b8-7+.
What are the key properties of (E)-3-(4-methylphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide?
(E)-3-(4-methylphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide has a molecular weight of 303.43 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide is sourced from PubChem (CID 777810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).