N-(2-bicyclo[2.2.1]heptanyl)-4-methylpiperidine-1-carbothioamide

C14H24N2S — CID 2809352

IUPACN-(2-bicyclo[2.2.1]heptanyl)-4-methylpiperidine-1-carbothioamide
SMILESCC1CCN(C(=S)NC2CC3CCC2C3)CC1
InChIInChI=1S/C14H24N2S/c1-10-4-6-16(7-5-10)14(17)15-13-9-11-2-3-12(13)8-11/h10-13H,2-9H2,1H3,(H,15,17)
InChIKeyWNRLLIPYOXVGNC-UHFFFAOYSA-N
MW252.43 g/mol
LogP2.78
Rot. Bonds1

About N-(2-bicyclo[2.2.1]heptanyl)-4-methylpiperidine-1-carbothioamide

N-(2-bicyclo[2.2.1]heptanyl)-4-methylpiperidine-1-carbothioamide (PubChem CID 2809352) has the molecular formula C14H24N2S and a molecular weight of 252.43 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanyl)-4-methylpiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanyl)-4-methylpiperidine-1-carbothioamide
PubChem CID2809352
Molecular FormulaC14H24N2S
Molecular Weight252.43 g/mol
Exact Mass252.17
IUPAC NameN-(2-bicyclo[2.2.1]heptanyl)-4-methylpiperidine-1-carbothioamide
SMILESCC1CCN(C(=S)NC2CC3CCC2C3)CC1
InChIInChI=1S/C14H24N2S/c1-10-4-6-16(7-5-10)14(17)15-13-9-11-2-3-12(13)8-11/h10-13H,2-9H2,1H3,(H,15,17)
InChIKeyWNRLLIPYOXVGNC-UHFFFAOYSA-N
XLogP2.78
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(2-bicyclo[2.2.1]heptanyl)-4-methylpiperidine-1-carbothioamide?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-4-methylpiperidine-1-carbothioamide (CID 2809352) is N-(2-bicyclo[2.2.1]heptanyl)-4-methylpiperidine-1-carbothioamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanyl)-4-methylpiperidine-1-carbothioamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanyl)-4-methylpiperidine-1-carbothioamide is CC1CCN(C(=S)NC2CC3CCC2C3)CC1.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanyl)-4-methylpiperidine-1-carbothioamide?
The InChIKey is WNRLLIPYOXVGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2S/c1-10-4-6-16(7-5-10)14(17)15-13-9-11-2-3-12(13)8-11/h10-13H,2-9H2,1H3,(H,15,17).
What are the key properties of N-(2-bicyclo[2.2.1]heptanyl)-4-methylpiperidine-1-carbothioamide?
N-(2-bicyclo[2.2.1]heptanyl)-4-methylpiperidine-1-carbothioamide has a molecular weight of 252.43 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]heptanyl)-4-methylpiperidine-1-carbothioamide is sourced from PubChem (CID 2809352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).