tert-butyl 4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate

C16H30N2O2S — CID 107241652

IUPACtert-butyl 4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate
SMILESCC1SCCCC1NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H30N2O2S/c1-12-14(6-5-11-21-12)17-13-7-9-18(10-8-13)15(19)20-16(2,3)4/h12-14,17H,5-11H2,1-4H3
InChIKeyGNBFWQOFGGSYIC-UHFFFAOYSA-N
MW314.50 g/mol
LogP3.26
Rot. Bonds2

About tert-butyl 4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate

tert-butyl 4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate (PubChem CID 107241652) has the molecular formula C16H30N2O2S and a molecular weight of 314.50 g/mol. Its IUPAC name is tert-butyl 4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate
PubChem CID107241652
Molecular FormulaC16H30N2O2S
Molecular Weight314.50 g/mol
Exact Mass314.20
IUPAC Nametert-butyl 4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate
SMILESCC1SCCCC1NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H30N2O2S/c1-12-14(6-5-11-21-12)17-13-7-9-18(10-8-13)15(19)20-16(2,3)4/h12-14,17H,5-11H2,1-4H3
InChIKeyGNBFWQOFGGSYIC-UHFFFAOYSA-N
XLogP3.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(2-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate
CID 102672017
tert-butyl 2-methyl-4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate
CID 107255183
tert-butyl 4-[(2-methylcycloheptyl)amino]azepane-1-carboxylate
CID 103982358
tert-butyl 4-[[(1R,2R)-2-aminocyclohexyl]amino]piperidine-1-carboxylate
CID 59991040
tert-butyl 4-[[(1S,2R)-2-(methylaminomethyl)cyclohexyl]amino]piperidine-1-carboxylate
CID 70252910
tert-butyl 4-methyl-4-[[(2-methylthian-3-yl)amino]methyl]piperidine-1-carboxylate
CID 107254571
tert-butyl (4S)-4-[[(3S)-thian-3-yl]amino]azepane-1-carboxylate
CID 99718881
tert-butyl 4-[[(2R)-2-(cyanomethyl)cyclohexyl]amino]piperidine-1-carboxylate
CID 143591944
tert-butyl 4-[(1-methylpiperidin-4-yl)amino]piperidine-1-carboxylate
CID 43652189
tert-butyl 4-[(3-methylcyclopentyl)amino]piperidine-1-carboxylate
CID 115653281
tert-butyl 4-[(4-hydroxycyclohexyl)amino]azepane-1-carboxylate
CID 103980484
tert-butyl 4-[(4-aminocyclohexyl)amino]azepane-1-carboxylate
CID 103982002

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate (CID 107241652) is tert-butyl 4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate is CC1SCCCC1NC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate?
The InChIKey is GNBFWQOFGGSYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2S/c1-12-14(6-5-11-21-12)17-13-7-9-18(10-8-13)15(19)20-16(2,3)4/h12-14,17H,5-11H2,1-4H3.
What are the key properties of tert-butyl 4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate?
tert-butyl 4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate has a molecular weight of 314.50 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 107241652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).