(E)-N-(4-methylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide

C13H17N3OS2 — CID 934100

IUPAC(E)-N-(4-methylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide
SMILESCN1CCN(C(=S)NC(=O)/C=C/c2cccs2)CC1
InChIInChI=1S/C13H17N3OS2/c1-15-6-8-16(9-7-15)13(18)14-12(17)5-4-11-3-2-10-19-11/h2-5,10H,6-9H2,1H3,(H,14,17,18)/b5-4+
InChIKeyXEFCKMOBLAEFFX-SNAWJCMRSA-N
MW295.43 g/mol
LogP1.41
Rot. Bonds2

About (E)-N-(4-methylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide

(E)-N-(4-methylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 934100) has the molecular formula C13H17N3OS2 and a molecular weight of 295.43 g/mol. Its IUPAC name is (E)-N-(4-methylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-methylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide
PubChem CID934100
Molecular FormulaC13H17N3OS2
Molecular Weight295.43 g/mol
Exact Mass295.08
IUPAC Name(E)-N-(4-methylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide
SMILESCN1CCN(C(=S)NC(=O)/C=C/c2cccs2)CC1
InChIInChI=1S/C13H17N3OS2/c1-15-6-8-16(9-7-15)13(18)14-12(17)5-4-11-3-2-10-19-11/h2-5,10H,6-9H2,1H3,(H,14,17,18)/b5-4+
InChIKeyXEFCKMOBLAEFFX-SNAWJCMRSA-N
XLogP1.41
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 51.41
H-Bond Donors ≤ 51
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

(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
Thiophene-2-carboxylic acid (4-ethyl-piperazine-1-carbothioyl)-amide
CID 801818
(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
(2E)-N-(azepan-1-ylcarbonothioyl)-3-(thiophen-2-yl)prop-2-enamide
CID 5658750
1-[(E)-3-thiophen-2-ylprop-2-enoyl]imidazolidin-2-one
CID 162648993
(2E)-1-(4-ethylpiperazinyl)-3-(2-thienyl)prop-2-en-1-one
CID 2168109
3-(1-Piperidinylmethyl)-5-(2-thienylmethylene)-2-thioxo-4-imidazolidinone
CID 5469476
(5E)-1-(prop-2-en-1-yl)-5-(thiophen-2-ylmethylidene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 1901378
(2E)-N-(pyrrolidin-1-ylcarbonothioyl)-3-(thiophen-2-yl)prop-2-enamide
CID 699909

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-methylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-(4-methylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide (CID 934100) is (E)-N-(4-methylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(4-methylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-(4-methylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide is CN1CCN(C(=S)NC(=O)/C=C/c2cccs2)CC1.
What is the InChIKey of (E)-N-(4-methylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is XEFCKMOBLAEFFX-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H17N3OS2/c1-15-6-8-16(9-7-15)13(18)14-12(17)5-4-11-3-2-10-19-11/h2-5,10H,6-9H2,1H3,(H,14,17,18)/b5-4+.
What are the key properties of (E)-N-(4-methylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide?
(E)-N-(4-methylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 295.43 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-methylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 934100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).