(E)-N-[benzyl(phenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide

C21H18N2OS2 — CID 44825151

IUPAC(E)-N-[benzyl(phenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)NC(=S)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C21H18N2OS2/c24-20(14-13-19-12-7-15-26-19)22-21(25)23(18-10-5-2-6-11-18)16-17-8-3-1-4-9-17/h1-15H,16H2,(H,22,24,25)/b14-13+
InChIKeyJPLKNQWAYFKYIB-BUHFOSPRSA-N
MW378.52 g/mol
LogP4.87
Rot. Bonds5

About (E)-N-[benzyl(phenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[benzyl(phenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 44825151) has the molecular formula C21H18N2OS2 and a molecular weight of 378.52 g/mol. Its IUPAC name is (E)-N-[benzyl(phenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[benzyl(phenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID44825151
Molecular FormulaC21H18N2OS2
Molecular Weight378.52 g/mol
Exact Mass378.09
IUPAC Name(E)-N-[benzyl(phenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)NC(=S)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C21H18N2OS2/c24-20(14-13-19-12-7-15-26-19)22-21(25)23(18-10-5-2-6-11-18)16-17-8-3-1-4-9-17/h1-15H,16H2,(H,22,24,25)/b14-13+
InChIKeyJPLKNQWAYFKYIB-BUHFOSPRSA-N
XLogP4.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.87
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)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 54790300
N-[benzyl(phenyl)carbamothioyl]benzamide
CID 44825170
(E)-N-[(1-benzylpiperidin-1-ium-4-yl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 7272296
N-benzyl-4-oxo-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide
CID 5208268
(E)-N-(ethylcarbamothioyl)-3-thiophen-2-ylprop-2-enamide
CID 6235093
(E)-N-benzyl-N-propan-2-yl-3-thiophen-2-ylprop-2-enamide
CID 86770622
(E)-N-[5-[benzyl(ethyl)amino]pentyl]-3-thiophen-2-ylprop-2-enamide
CID 15741719
(E)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-thiophen-2-ylprop-2-enamide
CID 102673578
N-(benzenesulfonamidocarbamothioyl)-3-thiophen-2-ylprop-2-enamide
CID 3370146
4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]benzoic acid
CID 24698656
N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 4165696
(E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide
CID 6234997

Frequently Asked Questions

What is the IUPAC name of (E)-N-[benzyl(phenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[benzyl(phenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide (CID 44825151) is (E)-N-[benzyl(phenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[benzyl(phenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[benzyl(phenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide is O=C(/C=C/c1cccs1)NC(=S)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of (E)-N-[benzyl(phenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is JPLKNQWAYFKYIB-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H18N2OS2/c24-20(14-13-19-12-7-15-26-19)22-21(25)23(18-10-5-2-6-11-18)16-17-8-3-1-4-9-17/h1-15H,16H2,(H,22,24,25)/b14-13+.
What are the key properties of (E)-N-[benzyl(phenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[benzyl(phenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 378.52 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[benzyl(phenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 44825151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).