(E)-3-(4-fluorophenyl)-N-(phenylcarbamothioyl)prop-2-enamide

C16H13FN2OS — CID 786721

IUPAC(E)-3-(4-fluorophenyl)-N-(phenylcarbamothioyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NC(=S)Nc1ccccc1
InChIInChI=1S/C16H13FN2OS/c17-13-9-6-12(7-10-13)8-11-15(20)19-16(21)18-14-4-2-1-3-5-14/h1-11H,(H2,18,19,20,21)/b11-8+
InChIKeyMLEOFUIJZSPMGX-DHZHZOJOSA-N
MW300.36 g/mol
LogP3.35
Rot. Bonds3

About (E)-3-(4-fluorophenyl)-N-(phenylcarbamothioyl)prop-2-enamide

(E)-3-(4-fluorophenyl)-N-(phenylcarbamothioyl)prop-2-enamide (PubChem CID 786721) has the molecular formula C16H13FN2OS and a molecular weight of 300.36 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-(phenylcarbamothioyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-(phenylcarbamothioyl)prop-2-enamide
PubChem CID786721
Molecular FormulaC16H13FN2OS
Molecular Weight300.36 g/mol
Exact Mass300.07
IUPAC Name(E)-3-(4-fluorophenyl)-N-(phenylcarbamothioyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NC(=S)Nc1ccccc1
InChIInChI=1S/C16H13FN2OS/c17-13-9-6-12(7-10-13)8-11-15(20)19-16(21)18-14-4-2-1-3-5-14/h1-11H,(H2,18,19,20,21)/b11-8+
InChIKeyMLEOFUIJZSPMGX-DHZHZOJOSA-N
XLogP3.35
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.35
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-(4-fluorophenyl)-N-(phenylcarbamothioyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-(phenylcarbamothioyl)prop-2-enamide (CID 786721) is (E)-3-(4-fluorophenyl)-N-(phenylcarbamothioyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-(phenylcarbamothioyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-(phenylcarbamothioyl)prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)NC(=S)Nc1ccccc1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-(phenylcarbamothioyl)prop-2-enamide?
The InChIKey is MLEOFUIJZSPMGX-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H13FN2OS/c17-13-9-6-12(7-10-13)8-11-15(20)19-16(21)18-14-4-2-1-3-5-14/h1-11H,(H2,18,19,20,21)/b11-8+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-(phenylcarbamothioyl)prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-(phenylcarbamothioyl)prop-2-enamide has a molecular weight of 300.36 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-(phenylcarbamothioyl)prop-2-enamide is sourced from PubChem (CID 786721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).