2,3-difluoro-4-(3-hydroxypiperidin-1-yl)benzenecarbothioamide

C12H14F2N2OS — CID 107934638

IUPAC2,3-difluoro-4-(3-hydroxypiperidin-1-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCCC(O)C2)c(F)c1F
InChIInChI=1S/C12H14F2N2OS/c13-10-8(12(15)18)3-4-9(11(10)14)16-5-1-2-7(17)6-16/h3-4,7,17H,1-2,5-6H2,(H2,15,18)
InChIKeyVHQRGCYIHUAYHJ-UHFFFAOYSA-N
MW272.32 g/mol
LogP1.56
Rot. Bonds2

About 2,3-difluoro-4-(3-hydroxypiperidin-1-yl)benzenecarbothioamide

2,3-difluoro-4-(3-hydroxypiperidin-1-yl)benzenecarbothioamide (PubChem CID 107934638) has the molecular formula C12H14F2N2OS and a molecular weight of 272.32 g/mol. Its IUPAC name is 2,3-difluoro-4-(3-hydroxypiperidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2,3-difluoro-4-(3-hydroxypiperidin-1-yl)benzenecarbothioamide
PubChem CID107934638
Molecular FormulaC12H14F2N2OS
Molecular Weight272.32 g/mol
Exact Mass272.08
IUPAC Name2,3-difluoro-4-(3-hydroxypiperidin-1-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCCC(O)C2)c(F)c1F
InChIInChI=1S/C12H14F2N2OS/c13-10-8(12(15)18)3-4-9(11(10)14)16-5-1-2-7(17)6-16/h3-4,7,17H,1-2,5-6H2,(H2,15,18)
InChIKeyVHQRGCYIHUAYHJ-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

2,3-difluoro-4-(3-methylpiperidin-1-yl)benzenecarbothioamide
CID 114017796
2,3-difluoro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide
CID 107934932
4-(3-tert-butylpyrrolidin-1-yl)-2,3-difluorobenzenecarbothioamide
CID 107935234
2,3-difluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 107935037
2,3-difluoro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide
CID 107934597
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,3-difluorobenzenecarbothioamide
CID 107935053
1-(3-bromo-4-carbamothioyl-2-fluorophenyl)-N-methylpiperidine-3-carboxamide
CID 107535479
1-(4-carbamothioyl-2,3-difluorophenyl)pyrrolidine-2-carboxamide
CID 107934486
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromo-3-fluorobenzenecarbothioamide
CID 107534726
2-bromo-4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
CID 107535489
2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide
CID 107934573
2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide
CID 107535472

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(3-hydroxypiperidin-1-yl)benzenecarbothioamide?
The IUPAC name of 2,3-difluoro-4-(3-hydroxypiperidin-1-yl)benzenecarbothioamide (CID 107934638) is 2,3-difluoro-4-(3-hydroxypiperidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2,3-difluoro-4-(3-hydroxypiperidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 2,3-difluoro-4-(3-hydroxypiperidin-1-yl)benzenecarbothioamide is NC(=S)c1ccc(N2CCCC(O)C2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-(3-hydroxypiperidin-1-yl)benzenecarbothioamide?
The InChIKey is VHQRGCYIHUAYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2OS/c13-10-8(12(15)18)3-4-9(11(10)14)16-5-1-2-7(17)6-16/h3-4,7,17H,1-2,5-6H2,(H2,15,18).
What are the key properties of 2,3-difluoro-4-(3-hydroxypiperidin-1-yl)benzenecarbothioamide?
2,3-difluoro-4-(3-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 2,3-difluoro-4-(3-hydroxypiperidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 107934638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).