5-fluoro-2-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzenecarbothioamide

C15H21FN2OS — CID 114949509

IUPAC5-fluoro-2-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzenecarbothioamide
SMILESCN(Cc1ccc(F)cc1C(N)=S)CC1(O)CCCC1
InChIInChI=1S/C15H21FN2OS/c1-18(10-15(19)6-2-3-7-15)9-11-4-5-12(16)8-13(11)14(17)20/h4-5,8,19H,2-3,6-7,9-10H2,1H3,(H2,17,20)
InChIKeyCHAONPLUYKOPIJ-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.20
Rot. Bonds5

About 5-fluoro-2-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzenecarbothioamide

5-fluoro-2-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzenecarbothioamide (PubChem CID 114949509) has the molecular formula C15H21FN2OS and a molecular weight of 296.41 g/mol. Its IUPAC name is 5-fluoro-2-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzenecarbothioamide
PubChem CID114949509
Molecular FormulaC15H21FN2OS
Molecular Weight296.41 g/mol
Exact Mass296.14
IUPAC Name5-fluoro-2-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzenecarbothioamide
SMILESCN(Cc1ccc(F)cc1C(N)=S)CC1(O)CCCC1
InChIInChI=1S/C15H21FN2OS/c1-18(10-15(19)6-2-3-7-15)9-11-4-5-12(16)8-13(11)14(17)20/h4-5,8,19H,2-3,6-7,9-10H2,1H3,(H2,17,20)
InChIKeyCHAONPLUYKOPIJ-UHFFFAOYSA-N
XLogP2.20
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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'}

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Related Compounds

2-[[cyclopropyl(methyl)amino]methyl]-5-fluorobenzenecarbothioamide
CID 63292626
5-fluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide
CID 104552055
5-fluoro-2-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzenecarbothioamide
CID 63293236
2-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]-5-fluorobenzoic acid
CID 105418433
2-[(4-ethyl-N-methylanilino)methyl]-5-fluorobenzenecarbothioamide
CID 63293153
1-[[[4-(aminomethyl)-2-methylphenyl]methyl-methylamino]methyl]cyclopentan-1-ol
CID 114948538
2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorobenzenecarbothioamide
CID 55172130
1-[2-[(2-chloro-4-fluorophenyl)methyl-methylamino]ethyl]cyclopentan-1-ol
CID 77090783
2-[[butyl(cyclopropyl)amino]methyl]-5-fluorobenzenecarbothioamide
CID 63292633
4-fluoro-2-[[methyl-(2-methylcyclohexyl)amino]methyl]benzenecarbothioamide
CID 64763943
5-fluoro-2-[(2-methylcyclohexyl)oxymethyl]benzenecarbothioamide
CID 63293075
1-[[(3,5-dimethylphenyl)methyl-methylamino]methyl]cyclopentan-1-ol
CID 113321838

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzenecarbothioamide?
The IUPAC name of 5-fluoro-2-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzenecarbothioamide (CID 114949509) is 5-fluoro-2-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzenecarbothioamide is CN(Cc1ccc(F)cc1C(N)=S)CC1(O)CCCC1.
What is the InChIKey of 5-fluoro-2-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzenecarbothioamide?
The InChIKey is CHAONPLUYKOPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2OS/c1-18(10-15(19)6-2-3-7-15)9-11-4-5-12(16)8-13(11)14(17)20/h4-5,8,19H,2-3,6-7,9-10H2,1H3,(H2,17,20).
What are the key properties of 5-fluoro-2-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzenecarbothioamide?
5-fluoro-2-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzenecarbothioamide has a molecular weight of 296.41 g/mol, XLogP of 2.20, 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-hydroxycyclopentyl)methyl-methylamino]methyl]benzenecarbothioamide is sourced from PubChem (CID 114949509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).