5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide

C15H21FN2OS — CID 107879297

IUPAC5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(CN(CCO)C2CCCC2)ccc1F
InChIInChI=1S/C15H21FN2OS/c16-14-6-5-11(9-13(14)15(17)20)10-18(7-8-19)12-3-1-2-4-12/h5-6,9,12,19H,1-4,7-8,10H2,(H2,17,20)
InChIKeyIJMISADMNBVDIL-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.20
Rot. Bonds6

About 5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide

5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide (PubChem CID 107879297) has the molecular formula C15H21FN2OS and a molecular weight of 296.41 g/mol. Its IUPAC name is 5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide
PubChem CID107879297
Molecular FormulaC15H21FN2OS
Molecular Weight296.41 g/mol
Exact Mass296.14
IUPAC Name5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(CN(CCO)C2CCCC2)ccc1F
InChIInChI=1S/C15H21FN2OS/c16-14-6-5-11(9-13(14)15(17)20)10-18(7-8-19)12-3-1-2-4-12/h5-6,9,12,19H,1-4,7-8,10H2,(H2,17,20)
InChIKeyIJMISADMNBVDIL-UHFFFAOYSA-N
XLogP2.20
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide 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

5-[[cyclopropyl(2-methoxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879268
5-[[cyclobutyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879514
2-[[3-(aminomethyl)-4-fluorophenyl]methyl-cyclopentylamino]ethanol
CID 107878292
5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879322
5-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879316
2-[cyclopentyl-[(3,4-difluorophenyl)methyl]amino]ethanethioamide
CID 82919269
2-[cyclobutyl-[(4-fluorophenyl)methyl]amino]ethanol
CID 102676667
2-[(3-bromo-4-fluorophenyl)methyl-cyclopropylamino]ethanol
CID 61036825
4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide
CID 54995340
2-[cyclopentyl-[(3,4-dimethylphenyl)methyl]amino]ethanol
CID 62015858
2-[[4-(aminomethyl)phenyl]methyl-cyclohexylamino]ethanol
CID 54993281
5-[[butyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879260

Frequently Asked Questions

What is the IUPAC name of 5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide (CID 107879297) is 5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide is NC(=S)c1cc(CN(CCO)C2CCCC2)ccc1F.
What is the InChIKey of 5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide?
The InChIKey is IJMISADMNBVDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2OS/c16-14-6-5-11(9-13(14)15(17)20)10-18(7-8-19)12-3-1-2-4-12/h5-6,9,12,19H,1-4,7-8,10H2,(H2,17,20).
What are the key properties of 5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide?
5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide has a molecular weight of 296.41 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107879297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).