2-fluoro-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide

C15H21FN2OS — CID 107115714

IUPAC2-fluoro-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(CN2CCCCCC2CO)c1F
InChIInChI=1S/C15H21FN2OS/c16-14-11(5-4-7-13(14)15(17)20)9-18-8-3-1-2-6-12(18)10-19/h4-5,7,12,19H,1-3,6,8-10H2,(H2,17,20)
InChIKeyLELZSCTXONWKCU-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.20
Rot. Bonds4

About 2-fluoro-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide

2-fluoro-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide (PubChem CID 107115714) has the molecular formula C15H21FN2OS and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-fluoro-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide
PubChem CID107115714
Molecular FormulaC15H21FN2OS
Molecular Weight296.41 g/mol
Exact Mass296.14
IUPAC Name2-fluoro-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(CN2CCCCCC2CO)c1F
InChIInChI=1S/C15H21FN2OS/c16-14-11(5-4-7-13(14)15(17)20)9-18-8-3-1-2-6-12(18)10-19/h4-5,7,12,19H,1-3,6,8-10H2,(H2,17,20)
InChIKeyLELZSCTXONWKCU-UHFFFAOYSA-N
XLogP2.20
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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 2-fluoro-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide 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

[1-[(2,3-difluorophenyl)methyl]piperidin-2-yl]methanol
CID 60968324
[1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl]methanol
CID 62016121
1-[(3-carbamothioyl-2-fluorophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 107115446
N'-hydroxy-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 61406641
3-[(2-ethylazepan-1-yl)methyl]-2-fluorobenzenecarboximidamide
CID 107118005
3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide
CID 116634853
[1-[(2,6-difluorophenyl)methyl]azepan-2-yl]methanol
CID 114933196
[(2R)-1-[(2-methylphenyl)methyl]piperidin-2-yl]methanol
CID 796363
[(2R)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 104794526
2-fluoro-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 114012068
2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-2-yl]ethanol
CID 113345056
[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]methanol
CID 3116751

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide (CID 107115714) is 2-fluoro-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide is NC(=S)c1cccc(CN2CCCCCC2CO)c1F.
What is the InChIKey of 2-fluoro-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide?
The InChIKey is LELZSCTXONWKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2OS/c16-14-11(5-4-7-13(14)15(17)20)9-18-8-3-1-2-6-12(18)10-19/h4-5,7,12,19H,1-3,6,8-10H2,(H2,17,20).
What are the key properties of 2-fluoro-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide?
2-fluoro-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide has a molecular weight of 296.41 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide is sourced from PubChem (CID 107115714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).