N-[4-(difluoromethoxy)phenyl]-3,5-dimethylpiperidine-1-carbothioamide

C15H20F2N2OS — CID 5013800

IUPACN-[4-(difluoromethoxy)phenyl]-3,5-dimethylpiperidine-1-carbothioamide
SMILESCC1CC(C)CN(C(=S)Nc2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C15H20F2N2OS/c1-10-7-11(2)9-19(8-10)15(21)18-12-3-5-13(6-4-12)20-14(16)17/h3-6,10-11,14H,7-9H2,1-2H3,(H,18,21)
InChIKeyGIEMNARTKVACPE-UHFFFAOYSA-N
MW314.40 g/mol
LogP3.96
Rot. Bonds3

About N-[4-(difluoromethoxy)phenyl]-3,5-dimethylpiperidine-1-carbothioamide

N-[4-(difluoromethoxy)phenyl]-3,5-dimethylpiperidine-1-carbothioamide (PubChem CID 5013800) has the molecular formula C15H20F2N2OS and a molecular weight of 314.40 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-3,5-dimethylpiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)phenyl]-3,5-dimethylpiperidine-1-carbothioamide
PubChem CID5013800
Molecular FormulaC15H20F2N2OS
Molecular Weight314.40 g/mol
Exact Mass314.13
IUPAC NameN-[4-(difluoromethoxy)phenyl]-3,5-dimethylpiperidine-1-carbothioamide
SMILESCC1CC(C)CN(C(=S)Nc2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C15H20F2N2OS/c1-10-7-11(2)9-19(8-10)15(21)18-12-3-5-13(6-4-12)20-14(16)17/h3-6,10-11,14H,7-9H2,1-2H3,(H,18,21)
InChIKeyGIEMNARTKVACPE-UHFFFAOYSA-N
XLogP3.96
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 53.96
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-(difluoromethoxy)phenyl]-3,5-dimethylpiperidine-1-carbothioamide?
The IUPAC name of N-[4-(difluoromethoxy)phenyl]-3,5-dimethylpiperidine-1-carbothioamide (CID 5013800) is N-[4-(difluoromethoxy)phenyl]-3,5-dimethylpiperidine-1-carbothioamide.
What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-3,5-dimethylpiperidine-1-carbothioamide?
The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-3,5-dimethylpiperidine-1-carbothioamide is CC1CC(C)CN(C(=S)Nc2ccc(OC(F)F)cc2)C1.
What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-3,5-dimethylpiperidine-1-carbothioamide?
The InChIKey is GIEMNARTKVACPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2OS/c1-10-7-11(2)9-19(8-10)15(21)18-12-3-5-13(6-4-12)20-14(16)17/h3-6,10-11,14H,7-9H2,1-2H3,(H,18,21).
What are the key properties of N-[4-(difluoromethoxy)phenyl]-3,5-dimethylpiperidine-1-carbothioamide?
N-[4-(difluoromethoxy)phenyl]-3,5-dimethylpiperidine-1-carbothioamide has a molecular weight of 314.40 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)phenyl]-3,5-dimethylpiperidine-1-carbothioamide is sourced from PubChem (CID 5013800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).