N-(furan-2-ylmethyl)-2,6-dimethylpiperidine-1-carbothioamide

C13H20N2OS — CID 2725444

IUPACN-(furan-2-ylmethyl)-2,6-dimethylpiperidine-1-carbothioamide
SMILESCC1CCCC(C)N1C(=S)NCc1ccco1
InChIInChI=1S/C13H20N2OS/c1-10-5-3-6-11(2)15(10)13(17)14-9-12-7-4-8-16-12/h4,7-8,10-11H,3,5-6,9H2,1-2H3,(H,14,17)
InChIKeyWRSFJZYRCZSDPG-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.92
Rot. Bonds2

About N-(furan-2-ylmethyl)-2,6-dimethylpiperidine-1-carbothioamide

N-(furan-2-ylmethyl)-2,6-dimethylpiperidine-1-carbothioamide (PubChem CID 2725444) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2,6-dimethylpiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2,6-dimethylpiperidine-1-carbothioamide
PubChem CID2725444
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC NameN-(furan-2-ylmethyl)-2,6-dimethylpiperidine-1-carbothioamide
SMILESCC1CCCC(C)N1C(=S)NCc1ccco1
InChIInChI=1S/C13H20N2OS/c1-10-5-3-6-11(2)15(10)13(17)14-9-12-7-4-8-16-12/h4,7-8,10-11H,3,5-6,9H2,1-2H3,(H,14,17)
InChIKeyWRSFJZYRCZSDPG-UHFFFAOYSA-N
XLogP2.92
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.92
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-(furan-2-ylmethyl)-2,6-dimethylpiperidine-1-carbothioamide?
The IUPAC name of N-(furan-2-ylmethyl)-2,6-dimethylpiperidine-1-carbothioamide (CID 2725444) is N-(furan-2-ylmethyl)-2,6-dimethylpiperidine-1-carbothioamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2,6-dimethylpiperidine-1-carbothioamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2,6-dimethylpiperidine-1-carbothioamide is CC1CCCC(C)N1C(=S)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-2,6-dimethylpiperidine-1-carbothioamide?
The InChIKey is WRSFJZYRCZSDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-10-5-3-6-11(2)15(10)13(17)14-9-12-7-4-8-16-12/h4,7-8,10-11H,3,5-6,9H2,1-2H3,(H,14,17).
What are the key properties of N-(furan-2-ylmethyl)-2,6-dimethylpiperidine-1-carbothioamide?
N-(furan-2-ylmethyl)-2,6-dimethylpiperidine-1-carbothioamide has a molecular weight of 252.38 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2,6-dimethylpiperidine-1-carbothioamide is sourced from PubChem (CID 2725444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).