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

C12H22N2S — CID 80601008

IUPACN-(thian-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC1CCN=C(NCC2CCCCS2)CC1
InChIInChI=1S/C12H22N2S/c1-2-7-12(13-8-4-1)14-10-11-6-3-5-9-15-11/h11H,1-10H2,(H,13,14)
InChIKeyRRNLMDQAKVBEFI-UHFFFAOYSA-N
MW226.39 g/mol
LogP2.83
Rot. Bonds2

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

N-(thian-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 80601008) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is N-(thian-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-(thian-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID80601008
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC NameN-(thian-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC1CCN=C(NCC2CCCCS2)CC1
InChIInChI=1S/C12H22N2S/c1-2-7-12(13-8-4-1)14-10-11-6-3-5-9-15-11/h11H,1-10H2,(H,13,14)
InChIKeyRRNLMDQAKVBEFI-UHFFFAOYSA-N
XLogP2.83
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(thian-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-(thian-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 80601008) is N-(thian-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-(thian-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-(thian-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is C1CCN=C(NCC2CCCCS2)CC1.
What is the InChIKey of N-(thian-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is RRNLMDQAKVBEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-2-7-12(13-8-4-1)14-10-11-6-3-5-9-15-11/h11H,1-10H2,(H,13,14).
What are the key properties of N-(thian-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-(thian-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 226.39 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thian-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 80601008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).