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

C15H20F2N2S2 — CID 3682060

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide
SMILESCCC1CCCCN1C(=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)
InChIKeyYQWOXKDXMBLRCK-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.96
Rot. Bonds4

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

N-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide (PubChem CID 3682060) has the molecular formula C15H20F2N2S2 and a molecular weight of 330.47 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide
PubChem CID3682060
Molecular FormulaC15H20F2N2S2
Molecular Weight330.47 g/mol
Exact Mass330.10
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide
SMILESCCC1CCCCN1C(=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)
InChIKeyYQWOXKDXMBLRCK-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide (CID 3682060) is N-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide is CCC1CCCCN1C(=S)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide?
The InChIKey is YQWOXKDXMBLRCK-UHFFFAOYSA-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).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide?
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 N-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide is sourced from PubChem (CID 3682060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).