tert-butyl N-[3-[(2-methylthiolan-2-yl)methylamino]cyclohexyl]carbamate

C17H32N2O2S — CID 103772236

IUPACtert-butyl N-[3-[(2-methylthiolan-2-yl)methylamino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCC(NCC2(C)CCCS2)C1
InChIInChI=1S/C17H32N2O2S/c1-16(2,3)21-15(20)19-14-8-5-7-13(11-14)18-12-17(4)9-6-10-22-17/h13-14,18H,5-12H2,1-4H3,(H,19,20)
InChIKeyLFWMGXZFWLSOBU-UHFFFAOYSA-N
MW328.52 g/mol
LogP3.70
Rot. Bonds4

About tert-butyl N-[3-[(2-methylthiolan-2-yl)methylamino]cyclohexyl]carbamate

tert-butyl N-[3-[(2-methylthiolan-2-yl)methylamino]cyclohexyl]carbamate (PubChem CID 103772236) has the molecular formula C17H32N2O2S and a molecular weight of 328.52 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-methylthiolan-2-yl)methylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2-methylthiolan-2-yl)methylamino]cyclohexyl]carbamate
PubChem CID103772236
Molecular FormulaC17H32N2O2S
Molecular Weight328.52 g/mol
Exact Mass328.22
IUPAC Nametert-butyl N-[3-[(2-methylthiolan-2-yl)methylamino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCC(NCC2(C)CCCS2)C1
InChIInChI=1S/C17H32N2O2S/c1-16(2,3)21-15(20)19-14-8-5-7-13(11-14)18-12-17(4)9-6-10-22-17/h13-14,18H,5-12H2,1-4H3,(H,19,20)
InChIKeyLFWMGXZFWLSOBU-UHFFFAOYSA-N
XLogP3.70
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.52
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[(1S,3R)-3-(ethylamino)cyclohexyl]carbamate
CID 72544342
tert-butyl N-[3-[(3-amino-3-oxopropyl)amino]cyclohexyl]carbamate
CID 79458834
methyl 3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoate
CID 79462183
tert-butyl N-[3-(2-cyanoethylamino)cyclohexyl]carbamate
CID 79458920
tert-butyl N-[3-[[2-(methylamino)-2-oxoethyl]amino]cyclohexyl]carbamate
CID 79459021
tert-butyl 4-ethyl-4-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]piperidine-1-carboxylate
CID 114280547
tert-butyl N-[3-[(2,2,3,3-tetramethylcyclopropyl)methylamino]cyclopentyl]carbamate
CID 103719960
tert-butyl N-[3-(2-piperidin-1-ylethylamino)cyclohexyl]carbamate
CID 103720174
tert-butyl N-[3-(cyclobutylamino)cyclopentyl]carbamate
CID 79461260
tert-butyl N-[4-[(1-methylcyclopropyl)methylamino]cyclohexyl]carbamate
CID 103948953
tert-butyl N-[3-[2-(2,2,2-trifluoroethoxy)ethylamino]cyclohexyl]carbamate
CID 103720230

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-methylthiolan-2-yl)methylamino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2-methylthiolan-2-yl)methylamino]cyclohexyl]carbamate (CID 103772236) is tert-butyl N-[3-[(2-methylthiolan-2-yl)methylamino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2-methylthiolan-2-yl)methylamino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2-methylthiolan-2-yl)methylamino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCCC(NCC2(C)CCCS2)C1.
What is the InChIKey of tert-butyl N-[3-[(2-methylthiolan-2-yl)methylamino]cyclohexyl]carbamate?
The InChIKey is LFWMGXZFWLSOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2S/c1-16(2,3)21-15(20)19-14-8-5-7-13(11-14)18-12-17(4)9-6-10-22-17/h13-14,18H,5-12H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-[3-[(2-methylthiolan-2-yl)methylamino]cyclohexyl]carbamate?
tert-butyl N-[3-[(2-methylthiolan-2-yl)methylamino]cyclohexyl]carbamate has a molecular weight of 328.52 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2-methylthiolan-2-yl)methylamino]cyclohexyl]carbamate is sourced from PubChem (CID 103772236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).