3,5-difluoro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide

C12H14F2N2OS — CID 81286345

IUPAC3,5-difluoro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide
SMILESNC(=S)c1cc(F)c(N2CCC(O)CC2)c(F)c1
InChIInChI=1S/C12H14F2N2OS/c13-9-5-7(12(15)18)6-10(14)11(9)16-3-1-8(17)2-4-16/h5-6,8,17H,1-4H2,(H2,15,18)
InChIKeySEJVEJFAHGOXMP-UHFFFAOYSA-N
MW272.32 g/mol
LogP1.56
Rot. Bonds2

About 3,5-difluoro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide

3,5-difluoro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide (PubChem CID 81286345) has the molecular formula C12H14F2N2OS and a molecular weight of 272.32 g/mol. Its IUPAC name is 3,5-difluoro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name3,5-difluoro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide
PubChem CID81286345
Molecular FormulaC12H14F2N2OS
Molecular Weight272.32 g/mol
Exact Mass272.08
IUPAC Name3,5-difluoro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide
SMILESNC(=S)c1cc(F)c(N2CCC(O)CC2)c(F)c1
InChIInChI=1S/C12H14F2N2OS/c13-9-5-7(12(15)18)6-10(14)11(9)16-3-1-8(17)2-4-16/h5-6,8,17H,1-4H2,(H2,15,18)
InChIKeySEJVEJFAHGOXMP-UHFFFAOYSA-N
XLogP1.56
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.56
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

3,5-difluoro-4-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide
CID 103495699
3,5-difluoro-4-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide
CID 103533656
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,5-difluorobenzenecarbothioamide
CID 115559950
3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarbothioamide
CID 81286105
1-[2,6-difluoro-4-(hydroxymethyl)phenyl]piperidin-4-ol
CID 63075653
3,5-difluoro-4-(2-methylmorpholin-4-yl)benzenecarbothioamide
CID 81286432
3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzenecarbothioamide
CID 81286661
1-(4-carbamothioyl-2,6-difluorophenyl)pyrrolidine-2-carboxamide
CID 81285997
3-chloro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide
CID 63086939
3-fluoro-4-(4-methylpiperidin-1-yl)benzenecarbothioamide
CID 43657662
4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-3,5-difluorobenzoic acid
CID 63076686
1-(4-carbamothioyl-2,6-difluorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318501

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide?
The IUPAC name of 3,5-difluoro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide (CID 81286345) is 3,5-difluoro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 3,5-difluoro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 3,5-difluoro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide is NC(=S)c1cc(F)c(N2CCC(O)CC2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide?
The InChIKey is SEJVEJFAHGOXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2OS/c13-9-5-7(12(15)18)6-10(14)11(9)16-3-1-8(17)2-4-16/h5-6,8,17H,1-4H2,(H2,15,18).
What are the key properties of 3,5-difluoro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide?
3,5-difluoro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide has a molecular weight of 272.32 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 81286345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).