N-(diethylcarbamothioyl)-4-fluorobenzamide

C12H15FN2OS — CID 833362

IUPACN-(diethylcarbamothioyl)-4-fluorobenzamide
SMILESCCN(CC)C(=S)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C12H15FN2OS/c1-3-15(4-2)12(17)14-11(16)9-5-7-10(13)8-6-9/h5-8H,3-4H2,1-2H3,(H,14,16,17)
InChIKeyUAFXLWPZMCRFMT-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.18
Rot. Bonds3

About N-(diethylcarbamothioyl)-4-fluorobenzamide

N-(diethylcarbamothioyl)-4-fluorobenzamide (PubChem CID 833362) has the molecular formula C12H15FN2OS and a molecular weight of 254.33 g/mol. Its IUPAC name is N-(diethylcarbamothioyl)-4-fluorobenzamide.

Molecular Properties

Compound NameN-(diethylcarbamothioyl)-4-fluorobenzamide
PubChem CID833362
Molecular FormulaC12H15FN2OS
Molecular Weight254.33 g/mol
Exact Mass254.09
IUPAC NameN-(diethylcarbamothioyl)-4-fluorobenzamide
SMILESCCN(CC)C(=S)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C12H15FN2OS/c1-3-15(4-2)12(17)14-11(16)9-5-7-10(13)8-6-9/h5-8H,3-4H2,1-2H3,(H,14,16,17)
InChIKeyUAFXLWPZMCRFMT-UHFFFAOYSA-N
XLogP2.18
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
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 N-(diethylcarbamothioyl)-4-fluorobenzamide?
The IUPAC name of N-(diethylcarbamothioyl)-4-fluorobenzamide (CID 833362) is N-(diethylcarbamothioyl)-4-fluorobenzamide.
What is the SMILES notation for N-(diethylcarbamothioyl)-4-fluorobenzamide?
The canonical SMILES for N-(diethylcarbamothioyl)-4-fluorobenzamide is CCN(CC)C(=S)NC(=O)c1ccc(F)cc1.
What is the InChIKey of N-(diethylcarbamothioyl)-4-fluorobenzamide?
The InChIKey is UAFXLWPZMCRFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2OS/c1-3-15(4-2)12(17)14-11(16)9-5-7-10(13)8-6-9/h5-8H,3-4H2,1-2H3,(H,14,16,17).
What are the key properties of N-(diethylcarbamothioyl)-4-fluorobenzamide?
N-(diethylcarbamothioyl)-4-fluorobenzamide has a molecular weight of 254.33 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diethylcarbamothioyl)-4-fluorobenzamide is sourced from PubChem (CID 833362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).