(E)-N-[(1-benzylpiperidin-1-ium-4-yl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide

C20H24N3OS2+ — CID 7272296

IUPAC(E)-N-[(1-benzylpiperidin-1-ium-4-yl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)NC(=S)NC1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C20H23N3OS2/c24-19(9-8-18-7-4-14-26-18)22-20(25)21-17-10-12-23(13-11-17)15-16-5-2-1-3-6-16/h1-9,14,17H,10-13,15H2,(H2,21,22,24,25)/p+1/b9-8+
InChIKeyPXGXJSQVLPWPDE-CMDGGOBGSA-O
MW386.57 g/mol
LogP2.00
Rot. Bonds5

About (E)-N-[(1-benzylpiperidin-1-ium-4-yl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[(1-benzylpiperidin-1-ium-4-yl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 7272296) has the molecular formula C20H24N3OS2+ and a molecular weight of 386.57 g/mol. Its IUPAC name is (E)-N-[(1-benzylpiperidin-1-ium-4-yl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1-benzylpiperidin-1-ium-4-yl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID7272296
Molecular FormulaC20H24N3OS2+
Molecular Weight386.57 g/mol
Exact Mass386.14
IUPAC Name(E)-N-[(1-benzylpiperidin-1-ium-4-yl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)NC(=S)NC1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C20H23N3OS2/c24-19(9-8-18-7-4-14-26-18)22-20(25)21-17-10-12-23(13-11-17)15-16-5-2-1-3-6-16/h1-9,14,17H,10-13,15H2,(H2,21,22,24,25)/p+1/b9-8+
InChIKeyPXGXJSQVLPWPDE-CMDGGOBGSA-O
XLogP2.00
TPSA45.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 52.00
H-Bond Donors ≤ 53
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)-N-cyclopentyl-3-thiophen-2-ylprop-2-enamide
CID 2164351
1-(1-benzylpiperidin-1-ium-4-yl)-3-ethylthiourea
CID 8668980
(E)-N-[benzyl(phenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 44825151
(E)-N-(ethylcarbamothioyl)-3-thiophen-2-ylprop-2-enamide
CID 6235093
N-benzyl-4-oxo-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide
CID 5208268
N-(benzenesulfonamidocarbamothioyl)-3-thiophen-2-ylprop-2-enamide
CID 3370146
(E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 54790300
1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-fluorophenyl)thiourea
CID 7469935
N-(1-benzylpiperidin-1-ium-4-yl)-2-phenylsulfanylacetamide
CID 7354720
1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-fluorophenyl)methyl]thiourea
CID 7477674
4-oxo-N-phenyl-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide
CID 5208263
N-[(3S)-pyrrolidin-3-yl]-3-thiophen-2-ylprop-2-enamide
CID 79688551

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1-benzylpiperidin-1-ium-4-yl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[(1-benzylpiperidin-1-ium-4-yl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide (CID 7272296) is (E)-N-[(1-benzylpiperidin-1-ium-4-yl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[(1-benzylpiperidin-1-ium-4-yl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[(1-benzylpiperidin-1-ium-4-yl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide is O=C(/C=C/c1cccs1)NC(=S)NC1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of (E)-N-[(1-benzylpiperidin-1-ium-4-yl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is PXGXJSQVLPWPDE-CMDGGOBGSA-O. The full InChI is InChI=1S/C20H23N3OS2/c24-19(9-8-18-7-4-14-26-18)22-20(25)21-17-10-12-23(13-11-17)15-16-5-2-1-3-6-16/h1-9,14,17H,10-13,15H2,(H2,21,22,24,25)/p+1/b9-8+.
What are the key properties of (E)-N-[(1-benzylpiperidin-1-ium-4-yl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[(1-benzylpiperidin-1-ium-4-yl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 386.57 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1-benzylpiperidin-1-ium-4-yl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 7272296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).