(2S)-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylpropan-2-amine

C11H24N2S — CID 130564074

IUPAC(2S)-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylpropan-2-amine
SMILESCN[C@@H](C)CN1CCSC(C)(C)CC1
InChIInChI=1S/C11H24N2S/c1-10(12-4)9-13-6-5-11(2,3)14-8-7-13/h10,12H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyJEJYRMNZWDYLBS-JTQLQIEISA-N
MW216.39 g/mol
LogP1.81
Rot. Bonds3

About (2S)-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylpropan-2-amine

(2S)-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylpropan-2-amine (PubChem CID 130564074) has the molecular formula C11H24N2S and a molecular weight of 216.39 g/mol. Its IUPAC name is (2S)-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylpropan-2-amine.

Molecular Properties

Compound Name(2S)-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylpropan-2-amine
PubChem CID130564074
Molecular FormulaC11H24N2S
Molecular Weight216.39 g/mol
Exact Mass216.17
IUPAC Name(2S)-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylpropan-2-amine
SMILESCN[C@@H](C)CN1CCSC(C)(C)CC1
InChIInChI=1S/C11H24N2S/c1-10(12-4)9-13-6-5-11(2,3)14-8-7-13/h10,12H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyJEJYRMNZWDYLBS-JTQLQIEISA-N
XLogP1.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.39
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]pentan-2-amine
CID 107459657
4-(5-bromo-3-methylpentyl)-7,7-dimethyl-1,4-thiazepane
CID 107458346
4-(2-fluoroethyl)-7,7-dimethyl-1,4-thiazepane
CID 130739897
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-ethoxypropan-2-ol
CID 107271968
1-cyclopropyl-N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]ethanamine
CID 107459681
4-butyl-7,7-dimethyl-1,4-thiazepane
CID 130684561
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methyl-1-(4-methylphenyl)propan-1-amine
CID 107459390
4-[[1-(bromomethyl)cyclopropyl]methyl]-7,7-dimethyl-1,4-thiazepane
CID 107458344
4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethylbut-2-enoic acid
CID 107456456
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N,2-dimethylbutan-1-amine
CID 107459434
N-(dicyclopropylmethyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107459702
2-(7,7-dimethyl-1,4-thiazepan-4-yl)acetamide
CID 107271958

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylpropan-2-amine?
The IUPAC name of (2S)-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylpropan-2-amine (CID 130564074) is (2S)-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylpropan-2-amine.
What is the SMILES notation for (2S)-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylpropan-2-amine?
The canonical SMILES for (2S)-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylpropan-2-amine is CN[C@@H](C)CN1CCSC(C)(C)CC1.
What is the InChIKey of (2S)-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylpropan-2-amine?
The InChIKey is JEJYRMNZWDYLBS-JTQLQIEISA-N. The full InChI is InChI=1S/C11H24N2S/c1-10(12-4)9-13-6-5-11(2,3)14-8-7-13/h10,12H,5-9H2,1-4H3/t10-/m0/s1.
What are the key properties of (2S)-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylpropan-2-amine?
(2S)-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylpropan-2-amine has a molecular weight of 216.39 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylpropan-2-amine is sourced from PubChem (CID 130564074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).