[1-methyl-4-(3-methylthiomorpholin-4-yl)azepan-4-yl]methanamine

C13H27N3S — CID 65075581

IUPAC[1-methyl-4-(3-methylthiomorpholin-4-yl)azepan-4-yl]methanamine
SMILESCC1CSCCN1C1(CN)CCCN(C)CC1
InChIInChI=1S/C13H27N3S/c1-12-10-17-9-8-16(12)13(11-14)4-3-6-15(2)7-5-13/h12H,3-11,14H2,1-2H3
InChIKeyZBFKZXBOIWTKPD-UHFFFAOYSA-N
MW257.45 g/mol
LogP1.24
Rot. Bonds2

About [1-methyl-4-(3-methylthiomorpholin-4-yl)azepan-4-yl]methanamine

[1-methyl-4-(3-methylthiomorpholin-4-yl)azepan-4-yl]methanamine (PubChem CID 65075581) has the molecular formula C13H27N3S and a molecular weight of 257.45 g/mol. Its IUPAC name is [1-methyl-4-(3-methylthiomorpholin-4-yl)azepan-4-yl]methanamine.

Molecular Properties

Compound Name[1-methyl-4-(3-methylthiomorpholin-4-yl)azepan-4-yl]methanamine
PubChem CID65075581
Molecular FormulaC13H27N3S
Molecular Weight257.45 g/mol
Exact Mass257.19
IUPAC Name[1-methyl-4-(3-methylthiomorpholin-4-yl)azepan-4-yl]methanamine
SMILESCC1CSCCN1C1(CN)CCCN(C)CC1
InChIInChI=1S/C13H27N3S/c1-12-10-17-9-8-16(12)13(11-14)4-3-6-15(2)7-5-13/h12H,3-11,14H2,1-2H3
InChIKeyZBFKZXBOIWTKPD-UHFFFAOYSA-N
XLogP1.24
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.45
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-(3-methylthiomorpholin-4-yl)azepan-4-yl]methanamine?
The IUPAC name of [1-methyl-4-(3-methylthiomorpholin-4-yl)azepan-4-yl]methanamine (CID 65075581) is [1-methyl-4-(3-methylthiomorpholin-4-yl)azepan-4-yl]methanamine.
What is the SMILES notation for [1-methyl-4-(3-methylthiomorpholin-4-yl)azepan-4-yl]methanamine?
The canonical SMILES for [1-methyl-4-(3-methylthiomorpholin-4-yl)azepan-4-yl]methanamine is CC1CSCCN1C1(CN)CCCN(C)CC1.
What is the InChIKey of [1-methyl-4-(3-methylthiomorpholin-4-yl)azepan-4-yl]methanamine?
The InChIKey is ZBFKZXBOIWTKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3S/c1-12-10-17-9-8-16(12)13(11-14)4-3-6-15(2)7-5-13/h12H,3-11,14H2,1-2H3.
What are the key properties of [1-methyl-4-(3-methylthiomorpholin-4-yl)azepan-4-yl]methanamine?
[1-methyl-4-(3-methylthiomorpholin-4-yl)azepan-4-yl]methanamine has a molecular weight of 257.45 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-(3-methylthiomorpholin-4-yl)azepan-4-yl]methanamine is sourced from PubChem (CID 65075581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).