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

C16H20N2OS — CID 922810

IUPAC3-(4-methylphenyl)-N-(piperidine-1-carbothioyl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)NC(=S)N2CCCCC2)cc1
InChIInChI=1S/C16H20N2OS/c1-13-5-7-14(8-6-13)9-10-15(19)17-16(20)18-11-3-2-4-12-18/h5-10H,2-4,11-12H2,1H3,(H,17,19,20)
InChIKeyJWORJLNVBGCLFD-UHFFFAOYSA-N
MW288.42 g/mol
LogP2.90
Rot. Bonds2

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

3-(4-methylphenyl)-N-(piperidine-1-carbothioyl)prop-2-enamide (PubChem CID 922810) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-(piperidine-1-carbothioyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-N-(piperidine-1-carbothioyl)prop-2-enamide
PubChem CID922810
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name3-(4-methylphenyl)-N-(piperidine-1-carbothioyl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)NC(=S)N2CCCCC2)cc1
InChIInChI=1S/C16H20N2OS/c1-13-5-7-14(8-6-13)9-10-15(19)17-16(20)18-11-3-2-4-12-18/h5-10H,2-4,11-12H2,1H3,(H,17,19,20)
InChIKeyJWORJLNVBGCLFD-UHFFFAOYSA-N
XLogP2.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(4-methylphenyl)-N-(piperidine-1-carbothioyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-methoxyphenyl)-N-(pyrrolidine-1-carbothioyl)prop-2-enamide
CID 920758
(E)-N-(azepane-1-carbothioyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227391
(E)-3-(4-methylphenyl)-N-(3-oxopiperazine-1-carbothioyl)prop-2-enamide
CID 6232958
N-(4-methylpiperazine-1-carbothioyl)-3-phenylprop-2-enamide
CID 4778588
N-(azepane-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide
CID 762371
N-(azepane-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 927039
(E)-3-(4-methylphenyl)-N-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 2180886
(Z)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide
CID 93045933
(E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 134026519
(Z)-3-(4-methylphenyl)-N-propan-2-ylprop-2-enamide
CID 92898615
(E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(4-chlorophenyl)prop-2-enamide
CID 17195753
(E)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperidine-1-carbothioyl)prop-2-enamide
CID 920808

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-(piperidine-1-carbothioyl)prop-2-enamide?
The IUPAC name of 3-(4-methylphenyl)-N-(piperidine-1-carbothioyl)prop-2-enamide (CID 922810) is 3-(4-methylphenyl)-N-(piperidine-1-carbothioyl)prop-2-enamide.
What is the SMILES notation for 3-(4-methylphenyl)-N-(piperidine-1-carbothioyl)prop-2-enamide?
The canonical SMILES for 3-(4-methylphenyl)-N-(piperidine-1-carbothioyl)prop-2-enamide is Cc1ccc(C=CC(=O)NC(=S)N2CCCCC2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-N-(piperidine-1-carbothioyl)prop-2-enamide?
The InChIKey is JWORJLNVBGCLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-13-5-7-14(8-6-13)9-10-15(19)17-16(20)18-11-3-2-4-12-18/h5-10H,2-4,11-12H2,1H3,(H,17,19,20).
What are the key properties of 3-(4-methylphenyl)-N-(piperidine-1-carbothioyl)prop-2-enamide?
3-(4-methylphenyl)-N-(piperidine-1-carbothioyl)prop-2-enamide has a molecular weight of 288.42 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-N-(piperidine-1-carbothioyl)prop-2-enamide is sourced from PubChem (CID 922810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).