2-fluoro-N-(2-phenylethylcarbamothioyl)benzamide

C16H15FN2OS — CID 806256

IUPAC2-fluoro-N-(2-phenylethylcarbamothioyl)benzamide
SMILESO=C(NC(=S)NCCc1ccccc1)c1ccccc1F
InChIInChI=1S/C16H15FN2OS/c17-14-9-5-4-8-13(14)15(20)19-16(21)18-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,18,19,20,21)
InChIKeyCSSQWDRMQXHMMY-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.67
Rot. Bonds4

About 2-fluoro-N-(2-phenylethylcarbamothioyl)benzamide

2-fluoro-N-(2-phenylethylcarbamothioyl)benzamide (PubChem CID 806256) has the molecular formula C16H15FN2OS and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-fluoro-N-(2-phenylethylcarbamothioyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-(2-phenylethylcarbamothioyl)benzamide
PubChem CID806256
Molecular FormulaC16H15FN2OS
Molecular Weight302.37 g/mol
Exact Mass302.09
IUPAC Name2-fluoro-N-(2-phenylethylcarbamothioyl)benzamide
SMILESO=C(NC(=S)NCCc1ccccc1)c1ccccc1F
InChIInChI=1S/C16H15FN2OS/c17-14-9-5-4-8-13(14)15(20)19-16(21)18-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,18,19,20,21)
InChIKeyCSSQWDRMQXHMMY-UHFFFAOYSA-N
XLogP2.67
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-phenylethylcarbamothioyl)benzamide?
The IUPAC name of 2-fluoro-N-(2-phenylethylcarbamothioyl)benzamide (CID 806256) is 2-fluoro-N-(2-phenylethylcarbamothioyl)benzamide.
What is the SMILES notation for 2-fluoro-N-(2-phenylethylcarbamothioyl)benzamide?
The canonical SMILES for 2-fluoro-N-(2-phenylethylcarbamothioyl)benzamide is O=C(NC(=S)NCCc1ccccc1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-(2-phenylethylcarbamothioyl)benzamide?
The InChIKey is CSSQWDRMQXHMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2OS/c17-14-9-5-4-8-13(14)15(20)19-16(21)18-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,18,19,20,21).
What are the key properties of 2-fluoro-N-(2-phenylethylcarbamothioyl)benzamide?
2-fluoro-N-(2-phenylethylcarbamothioyl)benzamide has a molecular weight of 302.37 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-phenylethylcarbamothioyl)benzamide is sourced from PubChem (CID 806256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).