(E)-3-phenyl-N-(phenylcarbamothioyl)prop-2-enamide

C16H14N2OS — CID 786682

IUPAC(E)-3-phenyl-N-(phenylcarbamothioyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)Nc1ccccc1
InChIInChI=1S/C16H14N2OS/c19-15(12-11-13-7-3-1-4-8-13)18-16(20)17-14-9-5-2-6-10-14/h1-12H,(H2,17,18,19,20)/b12-11+
InChIKeyKULPPJVCBSVRON-VAWYXSNFSA-N
MW282.37 g/mol
LogP3.21
Rot. Bonds3

About (E)-3-phenyl-N-(phenylcarbamothioyl)prop-2-enamide

(E)-3-phenyl-N-(phenylcarbamothioyl)prop-2-enamide (PubChem CID 786682) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is (E)-3-phenyl-N-(phenylcarbamothioyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-phenyl-N-(phenylcarbamothioyl)prop-2-enamide
PubChem CID786682
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name(E)-3-phenyl-N-(phenylcarbamothioyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)Nc1ccccc1
InChIInChI=1S/C16H14N2OS/c19-15(12-11-13-7-3-1-4-8-13)18-16(20)17-14-9-5-2-6-10-14/h1-12H,(H2,17,18,19,20)/b12-11+
InChIKeyKULPPJVCBSVRON-VAWYXSNFSA-N
XLogP3.21
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.21
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-N-(phenylcarbamothioyl)prop-2-enamide?
The IUPAC name of (E)-3-phenyl-N-(phenylcarbamothioyl)prop-2-enamide (CID 786682) is (E)-3-phenyl-N-(phenylcarbamothioyl)prop-2-enamide.
What is the SMILES notation for (E)-3-phenyl-N-(phenylcarbamothioyl)prop-2-enamide?
The canonical SMILES for (E)-3-phenyl-N-(phenylcarbamothioyl)prop-2-enamide is O=C(/C=C/c1ccccc1)NC(=S)Nc1ccccc1.
What is the InChIKey of (E)-3-phenyl-N-(phenylcarbamothioyl)prop-2-enamide?
The InChIKey is KULPPJVCBSVRON-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H14N2OS/c19-15(12-11-13-7-3-1-4-8-13)18-16(20)17-14-9-5-2-6-10-14/h1-12H,(H2,17,18,19,20)/b12-11+.
What are the key properties of (E)-3-phenyl-N-(phenylcarbamothioyl)prop-2-enamide?
(E)-3-phenyl-N-(phenylcarbamothioyl)prop-2-enamide has a molecular weight of 282.37 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-N-(phenylcarbamothioyl)prop-2-enamide is sourced from PubChem (CID 786682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).