2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide

C13H17FN2OS — CID 113295802

IUPAC2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCC(CO)CC2)cc1F
InChIInChI=1S/C13H17FN2OS/c14-12-7-10(1-2-11(12)13(15)18)16-5-3-9(8-17)4-6-16/h1-2,7,9,17H,3-6,8H2,(H2,15,18)
InChIKeyQCKAYKLNPNKPCB-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.67
Rot. Bonds3

About 2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide

2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide (PubChem CID 113295802) has the molecular formula C13H17FN2OS and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
PubChem CID113295802
Molecular FormulaC13H17FN2OS
Molecular Weight268.36 g/mol
Exact Mass268.10
IUPAC Name2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCC(CO)CC2)cc1F
InChIInChI=1S/C13H17FN2OS/c14-12-7-10(1-2-11(12)13(15)18)16-5-3-9(8-17)4-6-16/h1-2,7,9,17H,3-6,8H2,(H2,15,18)
InChIKeyQCKAYKLNPNKPCB-UHFFFAOYSA-N
XLogP1.67
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.67
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-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide
CID 115368420
5-fluoro-2-[4-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 63673694
2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarbothioamide
CID 113295859
2-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
CID 115368294
4-(4-butan-2-ylpiperazin-1-yl)-2-fluorobenzenecarbothioamide
CID 115368269
2-fluoro-4-[3-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide
CID 115368419
4-(2,6-dimethylmorpholin-4-yl)-2-fluorobenzenecarbothioamide
CID 113295776
1-(4-carbamothioyl-3-fluorophenyl)-N-methylpiperidine-3-carboxamide
CID 103195931
2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid
CID 60990150
2-fluoro-4-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzenecarbothioamide
CID 115368513
1-[2-amino-4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]ethanone
CID 113423185
[1-(3-fluoro-4-methylphenyl)pyrrolidin-3-yl]methanol
CID 64865831

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide (CID 113295802) is 2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide is NC(=S)c1ccc(N2CCC(CO)CC2)cc1F.
What is the InChIKey of 2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide?
The InChIKey is QCKAYKLNPNKPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2OS/c14-12-7-10(1-2-11(12)13(15)18)16-5-3-9(8-17)4-6-16/h1-2,7,9,17H,3-6,8H2,(H2,15,18).
What are the key properties of 2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide?
2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide has a molecular weight of 268.36 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide is sourced from PubChem (CID 113295802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).