N-(thiolan-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

C11H20N2S — CID 80585598

IUPACN-(thiolan-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC1CCN=C(NCC2CCCS2)CC1
InChIInChI=1S/C11H20N2S/c1-2-6-11(12-7-3-1)13-9-10-5-4-8-14-10/h10H,1-9H2,(H,12,13)
InChIKeyAMYCMJDKFFRLGZ-UHFFFAOYSA-N
MW212.36 g/mol
LogP2.44
Rot. Bonds2

About N-(thiolan-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-(thiolan-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 80585598) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is N-(thiolan-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-(thiolan-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID80585598
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC NameN-(thiolan-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC1CCN=C(NCC2CCCS2)CC1
InChIInChI=1S/C11H20N2S/c1-2-6-11(12-7-3-1)13-9-10-5-4-8-14-10/h10H,1-9H2,(H,12,13)
InChIKeyAMYCMJDKFFRLGZ-UHFFFAOYSA-N
XLogP2.44
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(thiolan-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-(thiolan-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 80585598) is N-(thiolan-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-(thiolan-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-(thiolan-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is C1CCN=C(NCC2CCCS2)CC1.
What is the InChIKey of N-(thiolan-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is AMYCMJDKFFRLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-2-6-11(12-7-3-1)13-9-10-5-4-8-14-10/h10H,1-9H2,(H,12,13).
What are the key properties of N-(thiolan-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-(thiolan-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 212.36 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiolan-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 80585598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).