4-tert-butyl-N-(2-methylpropyl)piperidine-1-carbothioamide

C14H28N2S — CID 113236850

IUPAC4-tert-butyl-N-(2-methylpropyl)piperidine-1-carbothioamide
SMILESCC(C)CNC(=S)N1CCC(C(C)(C)C)CC1
InChIInChI=1S/C14H28N2S/c1-11(2)10-15-13(17)16-8-6-12(7-9-16)14(3,4)5/h11-12H,6-10H2,1-5H3,(H,15,17)
InChIKeyPJTOXAKNOBHOIX-UHFFFAOYSA-N
MW256.46 g/mol
LogP3.28
Rot. Bonds2

About 4-tert-butyl-N-(2-methylpropyl)piperidine-1-carbothioamide

4-tert-butyl-N-(2-methylpropyl)piperidine-1-carbothioamide (PubChem CID 113236850) has the molecular formula C14H28N2S and a molecular weight of 256.46 g/mol. Its IUPAC name is 4-tert-butyl-N-(2-methylpropyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-tert-butyl-N-(2-methylpropyl)piperidine-1-carbothioamide
PubChem CID113236850
Molecular FormulaC14H28N2S
Molecular Weight256.46 g/mol
Exact Mass256.20
IUPAC Name4-tert-butyl-N-(2-methylpropyl)piperidine-1-carbothioamide
SMILESCC(C)CNC(=S)N1CCC(C(C)(C)C)CC1
InChIInChI=1S/C14H28N2S/c1-11(2)10-15-13(17)16-8-6-12(7-9-16)14(3,4)5/h11-12H,6-10H2,1-5H3,(H,15,17)
InChIKeyPJTOXAKNOBHOIX-UHFFFAOYSA-N
XLogP3.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.46
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-tert-butylpiperidine-1-carbothioamide
CID 115629754
N-(2-methylpropyl)-4-piperidin-1-ylpiperidine-1-carbothioamide
CID 115583674
3-(dimethylamino)-N-(2-methylpropyl)pyrrolidine-1-carbothioamide
CID 115609923
4-tert-butyl-N-(3-methoxypropyl)piperidine-1-carbothioamide
CID 113236851
3,4-dimethyl-N-(2-methylpropyl)pyrrolidine-1-carbothioamide
CID 115662509
N-(2-methylpropyl)-1,4-thiazepane-4-carbothioamide
CID 115587662
1-(4-tert-butylpiperidin-1-yl)-3-methylbutan-1-one
CID 70657702
ethane;3-(2-hydroxypropan-2-yl)-N-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 164556104
tert-butyl N-[(2S,3R)-2-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]oxolan-3-yl]carbamate
CID 146092493
3-(2-hydroxyethyl)-N-(2-methylpropyl)piperidine-1-carbothioamide
CID 107227325
3,4-dimethyl-N-(2-methylpropyl)piperazine-1-carbothioamide
CID 116508593
N-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]benzamide
CID 3218527

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(2-methylpropyl)piperidine-1-carbothioamide?
The IUPAC name of 4-tert-butyl-N-(2-methylpropyl)piperidine-1-carbothioamide (CID 113236850) is 4-tert-butyl-N-(2-methylpropyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-tert-butyl-N-(2-methylpropyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-tert-butyl-N-(2-methylpropyl)piperidine-1-carbothioamide is CC(C)CNC(=S)N1CCC(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-N-(2-methylpropyl)piperidine-1-carbothioamide?
The InChIKey is PJTOXAKNOBHOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2S/c1-11(2)10-15-13(17)16-8-6-12(7-9-16)14(3,4)5/h11-12H,6-10H2,1-5H3,(H,15,17).
What are the key properties of 4-tert-butyl-N-(2-methylpropyl)piperidine-1-carbothioamide?
4-tert-butyl-N-(2-methylpropyl)piperidine-1-carbothioamide has a molecular weight of 256.46 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(2-methylpropyl)piperidine-1-carbothioamide is sourced from PubChem (CID 113236850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).