1-[5-(aminomethyl)-1-methylazepan-2-yl]propane-2-thiol

C11H24N2S — CID 123498794

IUPAC1-[5-(aminomethyl)-1-methylazepan-2-yl]propane-2-thiol
SMILESCC(S)CC1CCC(CN)CCN1C
InChIInChI=1S/C11H24N2S/c1-9(14)7-11-4-3-10(8-12)5-6-13(11)2/h9-11,14H,3-8,12H2,1-2H3
InChIKeyXHRGWWCKKFIREV-UHFFFAOYSA-N
MW216.39 g/mol
LogP1.75
Rot. Bonds3

About 1-[5-(aminomethyl)-1-methylazepan-2-yl]propane-2-thiol

1-[5-(aminomethyl)-1-methylazepan-2-yl]propane-2-thiol (PubChem CID 123498794) has the molecular formula C11H24N2S and a molecular weight of 216.39 g/mol. Its IUPAC name is 1-[5-(aminomethyl)-1-methylazepan-2-yl]propane-2-thiol.

Molecular Properties

Compound Name1-[5-(aminomethyl)-1-methylazepan-2-yl]propane-2-thiol
PubChem CID123498794
Molecular FormulaC11H24N2S
Molecular Weight216.39 g/mol
Exact Mass216.17
IUPAC Name1-[5-(aminomethyl)-1-methylazepan-2-yl]propane-2-thiol
SMILESCC(S)CC1CCC(CN)CCN1C
InChIInChI=1S/C11H24N2S/c1-9(14)7-11-4-3-10(8-12)5-6-13(11)2/h9-11,14H,3-8,12H2,1-2H3
InChIKeyXHRGWWCKKFIREV-UHFFFAOYSA-N
XLogP1.75
TPSA29.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.39
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[3,6-Bis(ethylamino)-3-methylcycloheptyl]methanethiol
CID 123268384
1-[(2-Methylcycloheptyl)amino]ethanethiol
CID 123433293
1-[1-(1-Methylsulfanylethyl)azepan-4-yl]ethanamine
CID 123894324
(3S,4R)-3-methyl-3-(6-methylpiperidin-3-yl)azepane-4-thiol
CID 134389891
1-(2,7-Dimethyloctan-4-ylamino)ethanethiol
CID 135280826
4,7-Dimethyl-10-(methylamino)undecane-2-thiol
CID 139418256
[(2S)-1-methyl-2-propan-2-ylazepan-4-yl]methanamine
CID 141660207
[(7S)-1-methyl-7-propan-2-ylazepan-4-yl]methanamine
CID 141660227
Ethane;5-ethyl-3,7-dimethyl-6-(methylamino)azepane-3-thiol
CID 141844009
8-Methyl-1,2,3,4,4a,5,6,7,9,9a-decahydropyrido[3,2-c]azepine-8-thiol
CID 145665465
4-Methyl-1,2,3,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine-4-thiol
CID 145665487
[(2S,6R)-6-methylazepan-2-yl]methanethiol
CID 163423201

Frequently Asked Questions

What is the IUPAC name of 1-[5-(aminomethyl)-1-methylazepan-2-yl]propane-2-thiol?
The IUPAC name of 1-[5-(aminomethyl)-1-methylazepan-2-yl]propane-2-thiol (CID 123498794) is 1-[5-(aminomethyl)-1-methylazepan-2-yl]propane-2-thiol.
What is the SMILES notation for 1-[5-(aminomethyl)-1-methylazepan-2-yl]propane-2-thiol?
The canonical SMILES for 1-[5-(aminomethyl)-1-methylazepan-2-yl]propane-2-thiol is CC(S)CC1CCC(CN)CCN1C.
What is the InChIKey of 1-[5-(aminomethyl)-1-methylazepan-2-yl]propane-2-thiol?
The InChIKey is XHRGWWCKKFIREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2S/c1-9(14)7-11-4-3-10(8-12)5-6-13(11)2/h9-11,14H,3-8,12H2,1-2H3.
What are the key properties of 1-[5-(aminomethyl)-1-methylazepan-2-yl]propane-2-thiol?
1-[5-(aminomethyl)-1-methylazepan-2-yl]propane-2-thiol has a molecular weight of 216.39 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(aminomethyl)-1-methylazepan-2-yl]propane-2-thiol is sourced from PubChem (CID 123498794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).