tert-butyl N-(4-methylpiperidine-1-carbothioyl)carbamate

C12H22N2O2S — CID 91827763

IUPACtert-butyl N-(4-methylpiperidine-1-carbothioyl)carbamate
SMILESCC1CCN(C(=S)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H22N2O2S/c1-9-5-7-14(8-6-9)10(17)13-11(15)16-12(2,3)4/h9H,5-8H2,1-4H3,(H,13,15,17)
InChIKeyJYPUPEXSYQLDSV-UHFFFAOYSA-N
MW258.39 g/mol
LogP2.53
Rot. Bonds

About tert-butyl N-(4-methylpiperidine-1-carbothioyl)carbamate

tert-butyl N-(4-methylpiperidine-1-carbothioyl)carbamate (PubChem CID 91827763) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is tert-butyl N-(4-methylpiperidine-1-carbothioyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-methylpiperidine-1-carbothioyl)carbamate
PubChem CID91827763
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Nametert-butyl N-(4-methylpiperidine-1-carbothioyl)carbamate
SMILESCC1CCN(C(=S)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H22N2O2S/c1-9-5-7-14(8-6-9)10(17)13-11(15)16-12(2,3)4/h9H,5-8H2,1-4H3,(H,13,15,17)
InChIKeyJYPUPEXSYQLDSV-UHFFFAOYSA-N
XLogP2.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(morpholine-4-carbothioyl)carbamate
CID 24894287
2,2-dimethyl-N-(4-methylpiperidine-1-carbothioyl)propanamide
CID 19176069
tert-butyl N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]carbamate
CID 24689329
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl N-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]cyclobutyl]carbamate
CID 162753501
2-methyl-2-(methylamino)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 62835421
tert-butyl N-[1-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]piperidin-4-yl]carbamate
CID 60513147
tert-butyl 4-(4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 3342289
tert-butyl N-ethanethioylcarbamate
CID 20745944
tert-butyl N-[3-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]propyl]carbamate
CID 111212217
tert-butyl 4-[2-methyl-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 75421507
tert-butyl 3-methylpyrrolidine-1-carboxylate;formic acid
CID 143706686

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-methylpiperidine-1-carbothioyl)carbamate?
The IUPAC name of tert-butyl N-(4-methylpiperidine-1-carbothioyl)carbamate (CID 91827763) is tert-butyl N-(4-methylpiperidine-1-carbothioyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-methylpiperidine-1-carbothioyl)carbamate?
The canonical SMILES for tert-butyl N-(4-methylpiperidine-1-carbothioyl)carbamate is CC1CCN(C(=S)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-(4-methylpiperidine-1-carbothioyl)carbamate?
The InChIKey is JYPUPEXSYQLDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-9-5-7-14(8-6-9)10(17)13-11(15)16-12(2,3)4/h9H,5-8H2,1-4H3,(H,13,15,17).
What are the key properties of tert-butyl N-(4-methylpiperidine-1-carbothioyl)carbamate?
tert-butyl N-(4-methylpiperidine-1-carbothioyl)carbamate has a molecular weight of 258.39 g/mol, XLogP of 2.53, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-methylpiperidine-1-carbothioyl)carbamate is sourced from PubChem (CID 91827763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).