N-(piperidine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide

C13H16N2OS2 — CID 738457

IUPACN-(piperidine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide
SMILESO=C(C=Cc1cccs1)NC(=S)N1CCCCC1
InChIInChI=1S/C13H16N2OS2/c16-12(7-6-11-5-4-10-18-11)14-13(17)15-8-2-1-3-9-15/h4-7,10H,1-3,8-9H2,(H,14,16,17)
InChIKeyQEOMOYYMMBYFMB-UHFFFAOYSA-N
MW280.42 g/mol
LogP2.65
Rot. Bonds2

About N-(piperidine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide

N-(piperidine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 738457) has the molecular formula C13H16N2OS2 and a molecular weight of 280.42 g/mol. Its IUPAC name is N-(piperidine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-(piperidine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide
PubChem CID738457
Molecular FormulaC13H16N2OS2
Molecular Weight280.42 g/mol
Exact Mass280.07
IUPAC NameN-(piperidine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide
SMILESO=C(C=Cc1cccs1)NC(=S)N1CCCCC1
InChIInChI=1S/C13H16N2OS2/c16-12(7-6-11-5-4-10-18-11)14-13(17)15-8-2-1-3-9-15/h4-7,10H,1-3,8-9H2,(H,14,16,17)
InChIKeyQEOMOYYMMBYFMB-UHFFFAOYSA-N
XLogP2.65
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 52.65
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

N-(4-methylpiperidine-1-carbothioyl)thiophene-2-carboxamide
CID 829315
(E)-N-(4-methylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide
CID 934100
N-(2-methylpiperidine-1-carbothioyl)thiophene-2-carboxamide
CID 5201242
(5E)-1-prop-2-enyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione
CID 1901377
(E)-N-(4-ethylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide
CID 2084095
N-(piperidine-1-carbothioyl)thiophene-2-carboxamide
CID 833240
N-[(2-ethyl-1-piperidinyl)-sulfanylidenemethyl]-2-thiophenecarboxamide
CID 2910188
Thiophene-2-carboxylic acid (4-ethyl-piperazine-1-carbothioyl)-amide
CID 801818
2-sulfanylidene-5-[(E)-3-thiophen-2-ylprop-2-enylidene]-1,3-diazinane-4,6-dione
CID 145950674
(5Z)-1-prop-2-enyl-2-sulfanylidene-5-[(E)-3-thiophen-2-ylprop-2-enylidene]-1,3-diazinane-4,6-dione
CID 145951079
(5Z)-1-methyl-2-sulfanylidene-5-[(E)-3-thiophen-2-ylprop-2-enylidene]-1,3-diazinane-4,6-dione
CID 145959113
(5Z)-1-ethyl-2-sulfanylidene-5-[(E)-3-thiophen-2-ylprop-2-enylidene]-1,3-diazinane-4,6-dione
CID 145959390

Frequently Asked Questions

What is the IUPAC name of N-(piperidine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-(piperidine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide (CID 738457) is N-(piperidine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-(piperidine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-(piperidine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide is O=C(C=Cc1cccs1)NC(=S)N1CCCCC1.
What is the InChIKey of N-(piperidine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is QEOMOYYMMBYFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS2/c16-12(7-6-11-5-4-10-18-11)14-13(17)15-8-2-1-3-9-15/h4-7,10H,1-3,8-9H2,(H,14,16,17).
What are the key properties of N-(piperidine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide?
N-(piperidine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 280.42 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(piperidine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 738457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).