[3-(azepan-1-yl)thian-3-yl]methanamine

C12H24N2S — CID 62871123

IUPAC[3-(azepan-1-yl)thian-3-yl]methanamine
SMILESNCC1(N2CCCCCC2)CCCSC1
InChIInChI=1S/C12H24N2S/c13-10-12(6-5-9-15-11-12)14-7-3-1-2-4-8-14/h1-11,13H2
InChIKeyILEKMXVCTWNVHB-UHFFFAOYSA-N
MW228.40 g/mol
LogP2.09
Rot. Bonds2

About [3-(azepan-1-yl)thian-3-yl]methanamine

[3-(azepan-1-yl)thian-3-yl]methanamine (PubChem CID 62871123) has the molecular formula C12H24N2S and a molecular weight of 228.40 g/mol. Its IUPAC name is [3-(azepan-1-yl)thian-3-yl]methanamine.

Molecular Properties

Compound Name[3-(azepan-1-yl)thian-3-yl]methanamine
PubChem CID62871123
Molecular FormulaC12H24N2S
Molecular Weight228.40 g/mol
Exact Mass228.17
IUPAC Name[3-(azepan-1-yl)thian-3-yl]methanamine
SMILESNCC1(N2CCCCCC2)CCCSC1
InChIInChI=1S/C12H24N2S/c13-10-12(6-5-9-15-11-12)14-7-3-1-2-4-8-14/h1-11,13H2
InChIKeyILEKMXVCTWNVHB-UHFFFAOYSA-N
XLogP2.09
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [3-(azepan-1-yl)thian-3-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(azepan-1-yl)thian-3-yl]methanamine?
The IUPAC name of [3-(azepan-1-yl)thian-3-yl]methanamine (CID 62871123) is [3-(azepan-1-yl)thian-3-yl]methanamine.
What is the SMILES notation for [3-(azepan-1-yl)thian-3-yl]methanamine?
The canonical SMILES for [3-(azepan-1-yl)thian-3-yl]methanamine is NCC1(N2CCCCCC2)CCCSC1.
What is the InChIKey of [3-(azepan-1-yl)thian-3-yl]methanamine?
The InChIKey is ILEKMXVCTWNVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S/c13-10-12(6-5-9-15-11-12)14-7-3-1-2-4-8-14/h1-11,13H2.
What are the key properties of [3-(azepan-1-yl)thian-3-yl]methanamine?
[3-(azepan-1-yl)thian-3-yl]methanamine has a molecular weight of 228.40 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(azepan-1-yl)thian-3-yl]methanamine is sourced from PubChem (CID 62871123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).