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

C13H14BrFN2OS — CID 107951219

IUPAC3-bromo-N-(2-carbamothioylcyclopentyl)-2-fluorobenzamide
SMILESNC(=S)C1CCCC1NC(=O)c1cccc(Br)c1F
InChIInChI=1S/C13H14BrFN2OS/c14-9-5-1-4-8(11(9)15)13(18)17-10-6-2-3-7(10)12(16)19/h1,4-5,7,10H,2-3,6H2,(H2,16,19)(H,17,18)
InChIKeyDVIZEQFAVUEJLM-UHFFFAOYSA-N
MW345.24 g/mol
LogP2.77
Rot. Bonds3

About 3-bromo-N-(2-carbamothioylcyclopentyl)-2-fluorobenzamide

3-bromo-N-(2-carbamothioylcyclopentyl)-2-fluorobenzamide (PubChem CID 107951219) has the molecular formula C13H14BrFN2OS and a molecular weight of 345.24 g/mol. Its IUPAC name is 3-bromo-N-(2-carbamothioylcyclopentyl)-2-fluorobenzamide.

Molecular Properties

Compound Name3-bromo-N-(2-carbamothioylcyclopentyl)-2-fluorobenzamide
PubChem CID107951219
Molecular FormulaC13H14BrFN2OS
Molecular Weight345.24 g/mol
Exact Mass344.00
IUPAC Name3-bromo-N-(2-carbamothioylcyclopentyl)-2-fluorobenzamide
SMILESNC(=S)C1CCCC1NC(=O)c1cccc(Br)c1F
InChIInChI=1S/C13H14BrFN2OS/c14-9-5-1-4-8(11(9)15)13(18)17-10-6-2-3-7(10)12(16)19/h1,4-5,7,10H,2-3,6H2,(H2,16,19)(H,17,18)
InChIKeyDVIZEQFAVUEJLM-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'}

Analyze 3-bromo-N-(2-carbamothioylcyclopentyl)-2-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-N-(2-carbamothioylcyclopentyl)-6-fluorobenzamide
CID 114559262
N-[(1R,2R)-2-aminocyclohexyl]-3-bromo-2-fluorobenzamide
CID 114020422
3-bromo-2-fluoro-N-(2-hydroxycycloheptyl)benzamide
CID 107953230
2,4-dibromo-N-(2-carbamothioylcyclopentyl)benzamide
CID 107938989
N-(2-carbamothioylcyclopentyl)-3-hydroxy-2-methylbenzamide
CID 82829545
N-(2-carbamothioylcyclopentyl)-3-fluorobenzamide
CID 62956397
5-bromo-N-(2-carbamothioylcyclopentyl)-2-hydroxybenzamide
CID 107729610
N-(2-carbamothioylcyclopentyl)-2-chloro-6-fluorobenzamide
CID 55151966
N-(2-carbamothioylcyclopentyl)-2,6-dichlorobenzamide
CID 62956929
N-(2-carbamothioylcyclopentyl)-2,5-dimethylbenzamide
CID 62955535
N-(2-carbamothioylcyclopentyl)-3-hydroxypyridine-4-carboxamide
CID 81446340
3-chloro-N-[2-[(3-chloro-2-fluorobenzoyl)amino]cyclopentyl]-2-fluorobenzamide
CID 154754631

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-carbamothioylcyclopentyl)-2-fluorobenzamide?
The IUPAC name of 3-bromo-N-(2-carbamothioylcyclopentyl)-2-fluorobenzamide (CID 107951219) is 3-bromo-N-(2-carbamothioylcyclopentyl)-2-fluorobenzamide.
What is the SMILES notation for 3-bromo-N-(2-carbamothioylcyclopentyl)-2-fluorobenzamide?
The canonical SMILES for 3-bromo-N-(2-carbamothioylcyclopentyl)-2-fluorobenzamide is NC(=S)C1CCCC1NC(=O)c1cccc(Br)c1F.
What is the InChIKey of 3-bromo-N-(2-carbamothioylcyclopentyl)-2-fluorobenzamide?
The InChIKey is DVIZEQFAVUEJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2OS/c14-9-5-1-4-8(11(9)15)13(18)17-10-6-2-3-7(10)12(16)19/h1,4-5,7,10H,2-3,6H2,(H2,16,19)(H,17,18).
What are the key properties of 3-bromo-N-(2-carbamothioylcyclopentyl)-2-fluorobenzamide?
3-bromo-N-(2-carbamothioylcyclopentyl)-2-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 3-bromo-N-(2-carbamothioylcyclopentyl)-2-fluorobenzamide is sourced from PubChem (CID 107951219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).