N-(5-methylthiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

C11H20N2S — CID 131219168

IUPACN-(5-methylthiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCC1CC(NC2=NCCCCC2)CS1
InChIInChI=1S/C11H20N2S/c1-9-7-10(8-14-9)13-11-5-3-2-4-6-12-11/h9-10H,2-8H2,1H3,(H,12,13)
InChIKeyIVMXDPBOZVWAHF-UHFFFAOYSA-N
MW212.36 g/mol
LogP2.44
Rot. Bonds1

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

N-(5-methylthiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 131219168) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is N-(5-methylthiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-(5-methylthiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID131219168
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC NameN-(5-methylthiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCC1CC(NC2=NCCCCC2)CS1
InChIInChI=1S/C11H20N2S/c1-9-7-10(8-14-9)13-11-5-3-2-4-6-12-11/h9-10H,2-8H2,1H3,(H,12,13)
InChIKeyIVMXDPBOZVWAHF-UHFFFAOYSA-N
XLogP2.44
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
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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Related Compounds

N-[(2Z)-azepan-2-ylidene]tetrahydrothiophen-3-amine 1,1-dioxide
CID 66557586
N-(1,1-dioxothiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
CID 71692707
N-(3-methylsulfanylpropyl)-3,4-dihydro-2H-pyrrol-5-amine
CID 79503136
N-(3-methylsulfanylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 79503235
N-(3-methylsulfanylpropyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 79503236
N-(2-methyl-3-methylsulfanylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 79503336
N-(2-methylsulfanylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 79504553
N-(thiolan-2-ylmethyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 80585382
N-(thiolan-2-ylmethyl)-3,4-dihydro-2H-pyrrol-5-amine
CID 80585402
N-(thiolan-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 80585598
N-(thian-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 80601008
N-(thian-2-ylmethyl)-3,4-dihydro-2H-pyrrol-5-amine
CID 80601114

Frequently Asked Questions

What is the IUPAC name of N-(5-methylthiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-(5-methylthiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 131219168) is N-(5-methylthiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-(5-methylthiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-(5-methylthiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is CC1CC(NC2=NCCCCC2)CS1.
What is the InChIKey of N-(5-methylthiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is IVMXDPBOZVWAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-9-7-10(8-14-9)13-11-5-3-2-4-6-12-11/h9-10H,2-8H2,1H3,(H,12,13).
What are the key properties of N-(5-methylthiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-(5-methylthiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 212.36 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylthiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 131219168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).