5-fluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide

C12H17FN2OS — CID 104552055

IUPAC5-fluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide
SMILESCC(CO)N(C)Cc1ccc(F)cc1C(N)=S
InChIInChI=1S/C12H17FN2OS/c1-8(7-16)15(2)6-9-3-4-10(13)5-11(9)12(14)17/h3-5,8,16H,6-7H2,1-2H3,(H2,14,17)
InChIKeySFJDTKRKPVOEIP-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.27
Rot. Bonds5

About 5-fluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide

5-fluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide (PubChem CID 104552055) has the molecular formula C12H17FN2OS and a molecular weight of 256.35 g/mol. Its IUPAC name is 5-fluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide
PubChem CID104552055
Molecular FormulaC12H17FN2OS
Molecular Weight256.35 g/mol
Exact Mass256.10
IUPAC Name5-fluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide
SMILESCC(CO)N(C)Cc1ccc(F)cc1C(N)=S
InChIInChI=1S/C12H17FN2OS/c1-8(7-16)15(2)6-9-3-4-10(13)5-11(9)12(14)17/h3-5,8,16H,6-7H2,1-2H3,(H2,14,17)
InChIKeySFJDTKRKPVOEIP-UHFFFAOYSA-N
XLogP1.27
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide
CID 113426033
2-[[cyclopropyl(methyl)amino]methyl]-5-fluorobenzenecarbothioamide
CID 63292626
2-[(4-ethyl-N-methylanilino)methyl]-5-fluorobenzenecarbothioamide
CID 63293153
2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorobenzenecarbothioamide
CID 55172130
5-fluoro-2-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzenecarbothioamide
CID 63293236
2-[(4-fluorophenyl)methyl-methylamino]propan-1-ol
CID 112701198
5-fluoro-2-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzenecarbothioamide
CID 114949509
4-[[butan-2-yl(methyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 43272941
2-[[butyl(cyclopropyl)amino]methyl]-5-fluorobenzenecarbothioamide
CID 63292633
5-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
CID 63290840
5-fluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide
CID 66276106
2-[[1-cyclopropylethyl(methyl)amino]methyl]-5-fluorobenzenecarboximidamide
CID 63290799

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 5-fluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide (CID 104552055) is 5-fluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide is CC(CO)N(C)Cc1ccc(F)cc1C(N)=S.
What is the InChIKey of 5-fluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide?
The InChIKey is SFJDTKRKPVOEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2OS/c1-8(7-16)15(2)6-9-3-4-10(13)5-11(9)12(14)17/h3-5,8,16H,6-7H2,1-2H3,(H2,14,17).
What are the key properties of 5-fluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide?
5-fluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide has a molecular weight of 256.35 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 104552055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).