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

C13H16F2N2OS2 — CID 3913511

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxypiperidine-1-carbothioamide
SMILESOC1CCCN(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)
InChIKeyLQVGPVVHJSEFRH-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.15
Rot. Bonds3

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

N-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxypiperidine-1-carbothioamide (PubChem CID 3913511) has the molecular formula C13H16F2N2OS2 and a molecular weight of 318.41 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxypiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxypiperidine-1-carbothioamide
PubChem CID3913511
Molecular FormulaC13H16F2N2OS2
Molecular Weight318.41 g/mol
Exact Mass318.07
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxypiperidine-1-carbothioamide
SMILESOC1CCCN(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)
InChIKeyLQVGPVVHJSEFRH-UHFFFAOYSA-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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Related Compounds

1-[4-(Difluoromethylsulfanyl)phenyl]-3-(4-hydroxycyclohexyl)thiourea
CID 2377835
N-[4-(difluoromethylsulfanyl)phenyl]-2,6-dimethylmorpholine-4-carbothioamide
CID 4084703
DGJ-pMe SPhT
CID 77014331
3-[4-(Difluoromethylsulfanyl)phenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea
CID 2496806
N-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazine-1-carbothioamide
CID 2406176
N-[4-(difluoromethylsulfanyl)phenyl]-4-propylpiperazine-1-carbothioamide
CID 2462697
N-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide
CID 3682060
3-hydroxy-N-[4-(methylsulfanyl)phenyl]piperidine-1-carboxamide
CID 3226714
1-[4-(Difluoromethylsulfanyl)phenyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 2380486
1-[4-(Difluoromethylsulfanyl)phenyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea
CID 4854328
1-(2-Hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]thiourea
CID 89320302
3-(difluoromethyl)-5-hydroxy-N-phenylpiperidine-1-carbothioamide
CID 126716231

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxypiperidine-1-carbothioamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxypiperidine-1-carbothioamide (CID 3913511) is N-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxypiperidine-1-carbothioamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxypiperidine-1-carbothioamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxypiperidine-1-carbothioamide is OC1CCCN(C(=S)Nc2ccc(SC(F)F)cc2)C1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxypiperidine-1-carbothioamide?
The InChIKey is LQVGPVVHJSEFRH-UHFFFAOYSA-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).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxypiperidine-1-carbothioamide?
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 N-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxypiperidine-1-carbothioamide is sourced from PubChem (CID 3913511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).