2-bromo-N-(2-carbamothioylcyclopentyl)-6-fluorobenzamide

C13H14BrFN2OS — CID 114559262

IUPAC2-bromo-N-(2-carbamothioylcyclopentyl)-6-fluorobenzamide
SMILESNC(=S)C1CCCC1NC(=O)c1c(F)cccc1Br
InChIInChI=1S/C13H14BrFN2OS/c14-8-4-2-5-9(15)11(8)13(18)17-10-6-1-3-7(10)12(16)19/h2,4-5,7,10H,1,3,6H2,(H2,16,19)(H,17,18)
InChIKeyDEMOZIHAJZRATE-UHFFFAOYSA-N
MW345.24 g/mol
LogP2.77
Rot. Bonds3

About 2-bromo-N-(2-carbamothioylcyclopentyl)-6-fluorobenzamide

2-bromo-N-(2-carbamothioylcyclopentyl)-6-fluorobenzamide (PubChem CID 114559262) has the molecular formula C13H14BrFN2OS and a molecular weight of 345.24 g/mol. Its IUPAC name is 2-bromo-N-(2-carbamothioylcyclopentyl)-6-fluorobenzamide.

Molecular Properties

Compound Name2-bromo-N-(2-carbamothioylcyclopentyl)-6-fluorobenzamide
PubChem CID114559262
Molecular FormulaC13H14BrFN2OS
Molecular Weight345.24 g/mol
Exact Mass344.00
IUPAC Name2-bromo-N-(2-carbamothioylcyclopentyl)-6-fluorobenzamide
SMILESNC(=S)C1CCCC1NC(=O)c1c(F)cccc1Br
InChIInChI=1S/C13H14BrFN2OS/c14-8-4-2-5-9(15)11(8)13(18)17-10-6-1-3-7(10)12(16)19/h2,4-5,7,10H,1,3,6H2,(H2,16,19)(H,17,18)
InChIKeyDEMOZIHAJZRATE-UHFFFAOYSA-N
XLogP2.77
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-carbamothioylcyclopentyl)-2-chloro-6-fluorobenzamide
CID 55151966
3-bromo-N-(2-carbamothioylcyclopentyl)-2-fluorobenzamide
CID 107951219
N-(2-carbamothioylcyclopentyl)-2,6-dichlorobenzamide
CID 62956929
N-(2-carbamothioylcyclopentyl)-3-fluorobenzamide
CID 62956397
2-bromo-6-fluoro-N-[2-(hydroxymethyl)cyclohexyl]benzamide
CID 106361705
2,4-dibromo-N-(2-carbamothioylcyclopentyl)benzamide
CID 107938989
N-(2-carbamothioylcyclopentyl)-4-chloro-3-fluorobenzamide
CID 107987795
4-[(2-bromo-6-fluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 114558567
N-(2-carbamothioylcyclopentyl)-3-hydroxy-2-methylbenzamide
CID 82829545
5-bromo-N-(2-carbamothioylcyclopentyl)-2-hydroxybenzamide
CID 107729610
N-(2-carbamothioylcyclopentyl)pyridine-2-carboxamide
CID 55152154
N-(2-amino-2-sulfanylideneethyl)-2-bromo-6-fluorobenzamide
CID 114559233

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-carbamothioylcyclopentyl)-6-fluorobenzamide?
The IUPAC name of 2-bromo-N-(2-carbamothioylcyclopentyl)-6-fluorobenzamide (CID 114559262) is 2-bromo-N-(2-carbamothioylcyclopentyl)-6-fluorobenzamide.
What is the SMILES notation for 2-bromo-N-(2-carbamothioylcyclopentyl)-6-fluorobenzamide?
The canonical SMILES for 2-bromo-N-(2-carbamothioylcyclopentyl)-6-fluorobenzamide is NC(=S)C1CCCC1NC(=O)c1c(F)cccc1Br.
What is the InChIKey of 2-bromo-N-(2-carbamothioylcyclopentyl)-6-fluorobenzamide?
The InChIKey is DEMOZIHAJZRATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2OS/c14-8-4-2-5-9(15)11(8)13(18)17-10-6-1-3-7(10)12(16)19/h2,4-5,7,10H,1,3,6H2,(H2,16,19)(H,17,18).
What are the key properties of 2-bromo-N-(2-carbamothioylcyclopentyl)-6-fluorobenzamide?
2-bromo-N-(2-carbamothioylcyclopentyl)-6-fluorobenzamide has a molecular weight of 345.24 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-carbamothioylcyclopentyl)-6-fluorobenzamide is sourced from PubChem (CID 114559262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).