[3-(2-ethylazepan-1-yl)-2-methylthian-3-yl]methanamine

C15H30N2S — CID 104689394

IUPAC[3-(2-ethylazepan-1-yl)-2-methylthian-3-yl]methanamine
SMILESCCC1CCCCCN1C1(CN)CCCSC1C
InChIInChI=1S/C15H30N2S/c1-3-14-8-5-4-6-10-17(14)15(12-16)9-7-11-18-13(15)2/h13-14H,3-12,16H2,1-2H3
InChIKeyVXAGCAVNZYBSLF-UHFFFAOYSA-N
MW270.49 g/mol
LogP3.25
Rot. Bonds3

About [3-(2-ethylazepan-1-yl)-2-methylthian-3-yl]methanamine

[3-(2-ethylazepan-1-yl)-2-methylthian-3-yl]methanamine (PubChem CID 104689394) has the molecular formula C15H30N2S and a molecular weight of 270.49 g/mol. Its IUPAC name is [3-(2-ethylazepan-1-yl)-2-methylthian-3-yl]methanamine.

Molecular Properties

Compound Name[3-(2-ethylazepan-1-yl)-2-methylthian-3-yl]methanamine
PubChem CID104689394
Molecular FormulaC15H30N2S
Molecular Weight270.49 g/mol
Exact Mass270.21
IUPAC Name[3-(2-ethylazepan-1-yl)-2-methylthian-3-yl]methanamine
SMILESCCC1CCCCCN1C1(CN)CCCSC1C
InChIInChI=1S/C15H30N2S/c1-3-14-8-5-4-6-10-17(14)15(12-16)9-7-11-18-13(15)2/h13-14H,3-12,16H2,1-2H3
InChIKeyVXAGCAVNZYBSLF-UHFFFAOYSA-N
XLogP3.25
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.49
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-ethylazepan-1-yl)thian-4-yl]methanamine
CID 104689235
[3-(4-ethylazepan-1-yl)-2-methylthian-3-yl]methanamine
CID 79951737
[2-(2-ethylazepan-1-yl)-2-bicyclo[2.2.1]heptanyl]methanamine
CID 104689190
[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-methylthian-3-yl]methanamine
CID 79952514
1-[3-(aminomethyl)-2-methylthian-3-yl]-N,N-diethylpyrrolidin-3-amine
CID 79951028
[1-(2-ethylpyrrolidin-1-yl)-2-methylsulfonylcyclopentyl]methanamine
CID 65045929
[4-(2-ethylpiperidin-1-yl)-1-methylpiperidin-4-yl]methanamine
CID 43266395
[3-(3-ethylsulfonylthiomorpholin-4-yl)-2-methylthian-3-yl]methanamine
CID 79951740
[3-[4-(methoxymethyl)piperidin-1-yl]-2-methylthian-3-yl]methanamine
CID 79951432
[2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)thian-3-yl]methanamine
CID 79951129
[3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylthian-3-yl]methanamine
CID 79952030
[3-(2-ethylazepan-1-yl)oxolan-3-yl]methanamine
CID 104689369

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethylazepan-1-yl)-2-methylthian-3-yl]methanamine?
The IUPAC name of [3-(2-ethylazepan-1-yl)-2-methylthian-3-yl]methanamine (CID 104689394) is [3-(2-ethylazepan-1-yl)-2-methylthian-3-yl]methanamine.
What is the SMILES notation for [3-(2-ethylazepan-1-yl)-2-methylthian-3-yl]methanamine?
The canonical SMILES for [3-(2-ethylazepan-1-yl)-2-methylthian-3-yl]methanamine is CCC1CCCCCN1C1(CN)CCCSC1C.
What is the InChIKey of [3-(2-ethylazepan-1-yl)-2-methylthian-3-yl]methanamine?
The InChIKey is VXAGCAVNZYBSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2S/c1-3-14-8-5-4-6-10-17(14)15(12-16)9-7-11-18-13(15)2/h13-14H,3-12,16H2,1-2H3.
What are the key properties of [3-(2-ethylazepan-1-yl)-2-methylthian-3-yl]methanamine?
[3-(2-ethylazepan-1-yl)-2-methylthian-3-yl]methanamine has a molecular weight of 270.49 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethylazepan-1-yl)-2-methylthian-3-yl]methanamine is sourced from PubChem (CID 104689394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).