(E)-N-(benzylcarbamothioyl)-3-phenylprop-2-enamide

C17H16N2OS — CID 786679

IUPAC(E)-N-(benzylcarbamothioyl)-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)NCc1ccccc1
InChIInChI=1S/C17H16N2OS/c20-16(12-11-14-7-3-1-4-8-14)19-17(21)18-13-15-9-5-2-6-10-15/h1-12H,13H2,(H2,18,19,20,21)/b12-11+
InChIKeyNGODYGDCMXDGFI-VAWYXSNFSA-N
MW296.40 g/mol
LogP2.89
Rot. Bonds4

About (E)-N-(benzylcarbamothioyl)-3-phenylprop-2-enamide

(E)-N-(benzylcarbamothioyl)-3-phenylprop-2-enamide (PubChem CID 786679) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is (E)-N-(benzylcarbamothioyl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(benzylcarbamothioyl)-3-phenylprop-2-enamide
PubChem CID786679
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC Name(E)-N-(benzylcarbamothioyl)-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)NCc1ccccc1
InChIInChI=1S/C17H16N2OS/c20-16(12-11-14-7-3-1-4-8-14)19-17(21)18-13-15-9-5-2-6-10-15/h1-12H,13H2,(H2,18,19,20,21)/b12-11+
InChIKeyNGODYGDCMXDGFI-VAWYXSNFSA-N
XLogP2.89
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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,N'-Dibenzylthiourea
CID 838375
Benzamide, N-[(cyclohexylamino)thioxomethyl]-
CID 895546
6-Phenyl-2-thiouracil
CID 697057
1,1-Dibenzyl-3-prop-2-en-1-ylthiourea
CID 1552103
N-(benzylcarbamothioyl)-2-methylbenzamide
CID 854364
N-[(2-phenylethylamino)-sulfanylidenemethyl]benzamide
CID 692092
N-Benzylcinnamamide
CID 910211
1-Benzyl-3-(2-phenylethyl)urea
CID 3745478
(2E)-N-(cyclohexylcarbamothioyl)-3-(4-fluorophenyl)prop-2-enamide
CID 920802
N-[(4-fluorobenzyl)carbamothioyl]benzamide
CID 805345
N-(benzylcarbamothioyl)benzamide
CID 700976
N-[(cyclohexylamino)carbonothioyl]-4-fluorobenzamide
CID 880333

Frequently Asked Questions

What is the IUPAC name of (E)-N-(benzylcarbamothioyl)-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(benzylcarbamothioyl)-3-phenylprop-2-enamide (CID 786679) is (E)-N-(benzylcarbamothioyl)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(benzylcarbamothioyl)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(benzylcarbamothioyl)-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NC(=S)NCc1ccccc1.
What is the InChIKey of (E)-N-(benzylcarbamothioyl)-3-phenylprop-2-enamide?
The InChIKey is NGODYGDCMXDGFI-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H16N2OS/c20-16(12-11-14-7-3-1-4-8-14)19-17(21)18-13-15-9-5-2-6-10-15/h1-12H,13H2,(H2,18,19,20,21)/b12-11+.
What are the key properties of (E)-N-(benzylcarbamothioyl)-3-phenylprop-2-enamide?
(E)-N-(benzylcarbamothioyl)-3-phenylprop-2-enamide has a molecular weight of 296.40 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(benzylcarbamothioyl)-3-phenylprop-2-enamide is sourced from PubChem (CID 786679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).