(3S)-N-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxypiperidine-1-carbothioamide

C13H16F2N2OS2 — CID 7765382

IUPAC(3S)-N-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxypiperidine-1-carbothioamide
SMILESO[C@H]1CCCN(C(=S)Nc2ccc(SC(F)F)cc2)C1
InChIInChI=1S/C13H16F2N2OS2/c14-12(15)20-11-5-3-9(4-6-11)16-13(19)17-7-1-2-10(18)8-17/h3-6,10,12,18H,1-2,7-8H2,(H,16,19)/t10-/m0/s1
InChIKeyLQVGPVVHJSEFRH-JTQLQIEISA-N
MW318.41 g/mol
LogP3.15
Rot. Bonds3

About (3S)-N-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxypiperidine-1-carbothioamide

(3S)-N-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxypiperidine-1-carbothioamide (PubChem CID 7765382) has the molecular formula C13H16F2N2OS2 and a molecular weight of 318.41 g/mol. Its IUPAC name is (3S)-N-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxypiperidine-1-carbothioamide.

Molecular Properties

Compound Name(3S)-N-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxypiperidine-1-carbothioamide
PubChem CID7765382
Molecular FormulaC13H16F2N2OS2
Molecular Weight318.41 g/mol
Exact Mass318.07
IUPAC Name(3S)-N-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxypiperidine-1-carbothioamide
SMILESO[C@H]1CCCN(C(=S)Nc2ccc(SC(F)F)cc2)C1
InChIInChI=1S/C13H16F2N2OS2/c14-12(15)20-11-5-3-9(4-6-11)16-13(19)17-7-1-2-10(18)8-17/h3-6,10,12,18H,1-2,7-8H2,(H,16,19)/t10-/m0/s1
InChIKeyLQVGPVVHJSEFRH-JTQLQIEISA-N
XLogP3.15
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxypiperidine-1-carbothioamide?
The IUPAC name of (3S)-N-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxypiperidine-1-carbothioamide (CID 7765382) is (3S)-N-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxypiperidine-1-carbothioamide.
What is the SMILES notation for (3S)-N-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxypiperidine-1-carbothioamide?
The canonical SMILES for (3S)-N-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxypiperidine-1-carbothioamide is O[C@H]1CCCN(C(=S)Nc2ccc(SC(F)F)cc2)C1.
What is the InChIKey of (3S)-N-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxypiperidine-1-carbothioamide?
The InChIKey is LQVGPVVHJSEFRH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16F2N2OS2/c14-12(15)20-11-5-3-9(4-6-11)16-13(19)17-7-1-2-10(18)8-17/h3-6,10,12,18H,1-2,7-8H2,(H,16,19)/t10-/m0/s1.
What are the key properties of (3S)-N-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxypiperidine-1-carbothioamide?
(3S)-N-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxypiperidine-1-carbothioamide has a molecular weight of 318.41 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxypiperidine-1-carbothioamide is sourced from PubChem (CID 7765382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).