2-fluoro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide

C13H15FN2O2S — CID 2929792

IUPAC2-fluoro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
SMILESO=C(NC(=S)NCC1CCCO1)c1ccccc1F
InChIInChI=1S/C13H15FN2O2S/c14-11-6-2-1-5-10(11)12(17)16-13(19)15-8-9-4-3-7-18-9/h1-2,5-6,9H,3-4,7-8H2,(H2,15,16,17,19)
InChIKeySPSDGCRZRPQEEF-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.61
Rot. Bonds3

About 2-fluoro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide

2-fluoro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide (PubChem CID 2929792) has the molecular formula C13H15FN2O2S and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-fluoro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
PubChem CID2929792
Molecular FormulaC13H15FN2O2S
Molecular Weight282.34 g/mol
Exact Mass282.08
IUPAC Name2-fluoro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
SMILESO=C(NC(=S)NCC1CCCO1)c1ccccc1F
InChIInChI=1S/C13H15FN2O2S/c14-11-6-2-1-5-10(11)12(17)16-13(19)15-8-9-4-3-7-18-9/h1-2,5-6,9H,3-4,7-8H2,(H2,15,16,17,19)
InChIKeySPSDGCRZRPQEEF-UHFFFAOYSA-N
XLogP1.61
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(oxolan-2-ylmethylcarbamothioyl)benzamide?
The IUPAC name of 2-fluoro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide (CID 2929792) is 2-fluoro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide.
What is the SMILES notation for 2-fluoro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide?
The canonical SMILES for 2-fluoro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide is O=C(NC(=S)NCC1CCCO1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide?
The InChIKey is SPSDGCRZRPQEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2S/c14-11-6-2-1-5-10(11)12(17)16-13(19)15-8-9-4-3-7-18-9/h1-2,5-6,9H,3-4,7-8H2,(H2,15,16,17,19).
What are the key properties of 2-fluoro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide?
2-fluoro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide has a molecular weight of 282.34 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide is sourced from PubChem (CID 2929792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).