methyl 1-(thiomorpholine-4-carbonylamino)cyclohexane-1-carboxylate

C13H22N2O3S — CID 71706993

IUPACmethyl 1-(thiomorpholine-4-carbonylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)N2CCSCC2)CCCCC1
InChIInChI=1S/C13H22N2O3S/c1-18-11(16)13(5-3-2-4-6-13)14-12(17)15-7-9-19-10-8-15/h2-10H2,1H3,(H,14,17)
InChIKeyLZRHJHIYCQGXSU-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.62
Rot. Bonds2

About methyl 1-(thiomorpholine-4-carbonylamino)cyclohexane-1-carboxylate

methyl 1-(thiomorpholine-4-carbonylamino)cyclohexane-1-carboxylate (PubChem CID 71706993) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is methyl 1-(thiomorpholine-4-carbonylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(thiomorpholine-4-carbonylamino)cyclohexane-1-carboxylate
PubChem CID71706993
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Namemethyl 1-(thiomorpholine-4-carbonylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)N2CCSCC2)CCCCC1
InChIInChI=1S/C13H22N2O3S/c1-18-11(16)13(5-3-2-4-6-13)14-12(17)15-7-9-19-10-8-15/h2-10H2,1H3,(H,14,17)
InChIKeyLZRHJHIYCQGXSU-UHFFFAOYSA-N
XLogP1.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(thiomorpholine-4-carbonylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(thiomorpholine-4-carbonylamino)cyclohexane-1-carboxylate (CID 71706993) is methyl 1-(thiomorpholine-4-carbonylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(thiomorpholine-4-carbonylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(thiomorpholine-4-carbonylamino)cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)N2CCSCC2)CCCCC1.
What is the InChIKey of methyl 1-(thiomorpholine-4-carbonylamino)cyclohexane-1-carboxylate?
The InChIKey is LZRHJHIYCQGXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-18-11(16)13(5-3-2-4-6-13)14-12(17)15-7-9-19-10-8-15/h2-10H2,1H3,(H,14,17).
What are the key properties of methyl 1-(thiomorpholine-4-carbonylamino)cyclohexane-1-carboxylate?
methyl 1-(thiomorpholine-4-carbonylamino)cyclohexane-1-carboxylate has a molecular weight of 286.40 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(thiomorpholine-4-carbonylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 71706993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).