3-(methylamino)-7-methylidene-1-(thian-2-ylmethyl)azepan-2-one

C14H24N2OS — CID 89268168

IUPAC3-(methylamino)-7-methylidene-1-(thian-2-ylmethyl)azepan-2-one
SMILESC=C1CCCC(NC)C(=O)N1CC1CCCCS1
InChIInChI=1S/C14H24N2OS/c1-11-6-5-8-13(15-2)14(17)16(11)10-12-7-3-4-9-18-12/h12-13,15H,1,3-10H2,2H3
InChIKeyQLSJMJRWFQDHSY-UHFFFAOYSA-N
MW268.43 g/mol
LogP2.39
Rot. Bonds3

About 3-(methylamino)-7-methylidene-1-(thian-2-ylmethyl)azepan-2-one

3-(methylamino)-7-methylidene-1-(thian-2-ylmethyl)azepan-2-one (PubChem CID 89268168) has the molecular formula C14H24N2OS and a molecular weight of 268.43 g/mol. Its IUPAC name is 3-(methylamino)-7-methylidene-1-(thian-2-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name3-(methylamino)-7-methylidene-1-(thian-2-ylmethyl)azepan-2-one
PubChem CID89268168
Molecular FormulaC14H24N2OS
Molecular Weight268.43 g/mol
Exact Mass268.16
IUPAC Name3-(methylamino)-7-methylidene-1-(thian-2-ylmethyl)azepan-2-one
SMILESC=C1CCCC(NC)C(=O)N1CC1CCCCS1
InChIInChI=1S/C14H24N2OS/c1-11-6-5-8-13(15-2)14(17)16(11)10-12-7-3-4-9-18-12/h12-13,15H,1,3-10H2,2H3
InChIKeyQLSJMJRWFQDHSY-UHFFFAOYSA-N
XLogP2.39
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-7-methylidene-1-(thian-2-ylmethyl)azepan-2-one?
The IUPAC name of 3-(methylamino)-7-methylidene-1-(thian-2-ylmethyl)azepan-2-one (CID 89268168) is 3-(methylamino)-7-methylidene-1-(thian-2-ylmethyl)azepan-2-one.
What is the SMILES notation for 3-(methylamino)-7-methylidene-1-(thian-2-ylmethyl)azepan-2-one?
The canonical SMILES for 3-(methylamino)-7-methylidene-1-(thian-2-ylmethyl)azepan-2-one is C=C1CCCC(NC)C(=O)N1CC1CCCCS1.
What is the InChIKey of 3-(methylamino)-7-methylidene-1-(thian-2-ylmethyl)azepan-2-one?
The InChIKey is QLSJMJRWFQDHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2OS/c1-11-6-5-8-13(15-2)14(17)16(11)10-12-7-3-4-9-18-12/h12-13,15H,1,3-10H2,2H3.
What are the key properties of 3-(methylamino)-7-methylidene-1-(thian-2-ylmethyl)azepan-2-one?
3-(methylamino)-7-methylidene-1-(thian-2-ylmethyl)azepan-2-one has a molecular weight of 268.43 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-7-methylidene-1-(thian-2-ylmethyl)azepan-2-one is sourced from PubChem (CID 89268168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).