N-(dibenzylcarbamothioyl)-2-fluorobenzamide

C22H19FN2OS — CID 1310764

IUPACN-(dibenzylcarbamothioyl)-2-fluorobenzamide
SMILESO=C(NC(=S)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1F
InChIInChI=1S/C22H19FN2OS/c23-20-14-8-7-13-19(20)21(26)24-22(27)25(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18/h1-14H,15-16H2,(H,24,26,27)
InChIKeySUEJHRFXCBQDJZ-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.54
Rot. Bonds5

About N-(dibenzylcarbamothioyl)-2-fluorobenzamide

N-(dibenzylcarbamothioyl)-2-fluorobenzamide (PubChem CID 1310764) has the molecular formula C22H19FN2OS and a molecular weight of 378.47 g/mol. Its IUPAC name is N-(dibenzylcarbamothioyl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-(dibenzylcarbamothioyl)-2-fluorobenzamide
PubChem CID1310764
Molecular FormulaC22H19FN2OS
Molecular Weight378.47 g/mol
Exact Mass378.12
IUPAC NameN-(dibenzylcarbamothioyl)-2-fluorobenzamide
SMILESO=C(NC(=S)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1F
InChIInChI=1S/C22H19FN2OS/c23-20-14-8-7-13-19(20)21(26)24-22(27)25(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18/h1-14H,15-16H2,(H,24,26,27)
InChIKeySUEJHRFXCBQDJZ-UHFFFAOYSA-N
XLogP4.54
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.54
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-(dibenzylcarbamothioyl)-2-fluorobenzamide?
The IUPAC name of N-(dibenzylcarbamothioyl)-2-fluorobenzamide (CID 1310764) is N-(dibenzylcarbamothioyl)-2-fluorobenzamide.
What is the SMILES notation for N-(dibenzylcarbamothioyl)-2-fluorobenzamide?
The canonical SMILES for N-(dibenzylcarbamothioyl)-2-fluorobenzamide is O=C(NC(=S)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1F.
What is the InChIKey of N-(dibenzylcarbamothioyl)-2-fluorobenzamide?
The InChIKey is SUEJHRFXCBQDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2OS/c23-20-14-8-7-13-19(20)21(26)24-22(27)25(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18/h1-14H,15-16H2,(H,24,26,27).
What are the key properties of N-(dibenzylcarbamothioyl)-2-fluorobenzamide?
N-(dibenzylcarbamothioyl)-2-fluorobenzamide has a molecular weight of 378.47 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dibenzylcarbamothioyl)-2-fluorobenzamide is sourced from PubChem (CID 1310764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).