2-bromo-N-(cyclopentylcarbamothioyl)benzamide

C13H15BrN2OS — CID 833874

IUPAC2-bromo-N-(cyclopentylcarbamothioyl)benzamide
SMILESO=C(NC(=S)NC1CCCC1)c1ccccc1Br
InChIInChI=1S/C13H15BrN2OS/c14-11-8-4-3-7-10(11)12(17)16-13(18)15-9-5-1-2-6-9/h3-4,7-9H,1-2,5-6H2,(H2,15,16,17,18)
InChIKeyQFDWUHFENXGASD-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.00
Rot. Bonds2

About 2-bromo-N-(cyclopentylcarbamothioyl)benzamide

2-bromo-N-(cyclopentylcarbamothioyl)benzamide (PubChem CID 833874) has the molecular formula C13H15BrN2OS and a molecular weight of 327.25 g/mol. Its IUPAC name is 2-bromo-N-(cyclopentylcarbamothioyl)benzamide.

Molecular Properties

Compound Name2-bromo-N-(cyclopentylcarbamothioyl)benzamide
PubChem CID833874
Molecular FormulaC13H15BrN2OS
Molecular Weight327.25 g/mol
Exact Mass326.01
IUPAC Name2-bromo-N-(cyclopentylcarbamothioyl)benzamide
SMILESO=C(NC(=S)NC1CCCC1)c1ccccc1Br
InChIInChI=1S/C13H15BrN2OS/c14-11-8-4-3-7-10(11)12(17)16-13(18)15-9-5-1-2-6-9/h3-4,7-9H,1-2,5-6H2,(H2,15,16,17,18)
InChIKeyQFDWUHFENXGASD-UHFFFAOYSA-N
XLogP3.00
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 53.00
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-bromo-N-(cyclopentylcarbamothioyl)benzamide?
The IUPAC name of 2-bromo-N-(cyclopentylcarbamothioyl)benzamide (CID 833874) is 2-bromo-N-(cyclopentylcarbamothioyl)benzamide.
What is the SMILES notation for 2-bromo-N-(cyclopentylcarbamothioyl)benzamide?
The canonical SMILES for 2-bromo-N-(cyclopentylcarbamothioyl)benzamide is O=C(NC(=S)NC1CCCC1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-(cyclopentylcarbamothioyl)benzamide?
The InChIKey is QFDWUHFENXGASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2OS/c14-11-8-4-3-7-10(11)12(17)16-13(18)15-9-5-1-2-6-9/h3-4,7-9H,1-2,5-6H2,(H2,15,16,17,18).
What are the key properties of 2-bromo-N-(cyclopentylcarbamothioyl)benzamide?
2-bromo-N-(cyclopentylcarbamothioyl)benzamide has a molecular weight of 327.25 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(cyclopentylcarbamothioyl)benzamide is sourced from PubChem (CID 833874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).