(2R)-N-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide

C15H20F2N2S2 — CID 2372905

IUPAC(2R)-N-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide
SMILESCC[C@@H]1CCCCN1C(=S)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C15H20F2N2S2/c1-2-12-5-3-4-10-19(12)15(20)18-11-6-8-13(9-7-11)21-14(16)17/h6-9,12,14H,2-5,10H2,1H3,(H,18,20)/t12-/m1/s1
InChIKeyYQWOXKDXMBLRCK-GFCCVEGCSA-N
MW330.47 g/mol
LogP4.96
Rot. Bonds4

About (2R)-N-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide

(2R)-N-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide (PubChem CID 2372905) has the molecular formula C15H20F2N2S2 and a molecular weight of 330.47 g/mol. Its IUPAC name is (2R)-N-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name(2R)-N-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide
PubChem CID2372905
Molecular FormulaC15H20F2N2S2
Molecular Weight330.47 g/mol
Exact Mass330.10
IUPAC Name(2R)-N-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide
SMILESCC[C@@H]1CCCCN1C(=S)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C15H20F2N2S2/c1-2-12-5-3-4-10-19(12)15(20)18-11-6-8-13(9-7-11)21-14(16)17/h6-9,12,14H,2-5,10H2,1H3,(H,18,20)/t12-/m1/s1
InChIKeyYQWOXKDXMBLRCK-GFCCVEGCSA-N
XLogP4.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(difluoromethylsulfanyl)phenyl]azocane-1-carbothioamide
CID 2450932
N-[4-(difluoromethylsulfanyl)phenyl]azepane-1-carbothioamide
CID 2372693
N-(3-chloro-4-methylphenyl)-2-ethylpiperidine-1-carbothioamide
CID 17270284
2-ethyl-N-(3-methylphenyl)piperidine-1-carbothioamide
CID 3620370
N-(3-acetylphenyl)-2-ethylpiperidine-1-carbothioamide
CID 19654734
N-(2,6-dichlorophenyl)-2-ethylazepane-1-carbothioamide
CID 104691156
2-ethyl-N-(2-ethylphenyl)piperidine-1-carbothioamide
CID 19654708
1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide
CID 43076499
ethyl 4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazine-1-carboxylate
CID 8626453
2-ethyl-N-propan-2-ylpiperidine-1-carbothioamide
CID 19654742
1-cyclopentyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2373414
N-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide
CID 8620460

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide?
The IUPAC name of (2R)-N-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide (CID 2372905) is (2R)-N-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide.
What is the SMILES notation for (2R)-N-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide?
The canonical SMILES for (2R)-N-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide is CC[C@@H]1CCCCN1C(=S)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of (2R)-N-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide?
The InChIKey is YQWOXKDXMBLRCK-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H20F2N2S2/c1-2-12-5-3-4-10-19(12)15(20)18-11-6-8-13(9-7-11)21-14(16)17/h6-9,12,14H,2-5,10H2,1H3,(H,18,20)/t12-/m1/s1.
What are the key properties of (2R)-N-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide?
(2R)-N-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide has a molecular weight of 330.47 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide is sourced from PubChem (CID 2372905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).