[6-(4-methylsulfanylazepan-1-yl)-2-pyridinyl]methanamine

C13H21N3S — CID 114236488

IUPAC[6-(4-methylsulfanylazepan-1-yl)-2-pyridinyl]methanamine
SMILESCSC1CCCN(c2cccc(CN)n2)CC1
InChIInChI=1S/C13H21N3S/c1-17-12-5-3-8-16(9-7-12)13-6-2-4-11(10-14)15-13/h2,4,6,12H,3,5,7-10,14H2,1H3
InChIKeyLPULNXNOTCSGLB-UHFFFAOYSA-N
MW251.40 g/mol
LogP2.26
Rot. Bonds3

About [6-(4-methylsulfanylazepan-1-yl)-2-pyridinyl]methanamine

[6-(4-methylsulfanylazepan-1-yl)-2-pyridinyl]methanamine (PubChem CID 114236488) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is [6-(4-methylsulfanylazepan-1-yl)-2-pyridinyl]methanamine.

Molecular Properties

Compound Name[6-(4-methylsulfanylazepan-1-yl)-2-pyridinyl]methanamine
PubChem CID114236488
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name[6-(4-methylsulfanylazepan-1-yl)-2-pyridinyl]methanamine
SMILESCSC1CCCN(c2cccc(CN)n2)CC1
InChIInChI=1S/C13H21N3S/c1-17-12-5-3-8-16(9-7-12)13-6-2-4-11(10-14)15-13/h2,4,6,12H,3,5,7-10,14H2,1H3
InChIKeyLPULNXNOTCSGLB-UHFFFAOYSA-N
XLogP2.26
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-(4-methylsulfanylazepan-1-yl)-2-pyridinyl]methanamine?
The IUPAC name of [6-(4-methylsulfanylazepan-1-yl)-2-pyridinyl]methanamine (CID 114236488) is [6-(4-methylsulfanylazepan-1-yl)-2-pyridinyl]methanamine.
What is the SMILES notation for [6-(4-methylsulfanylazepan-1-yl)-2-pyridinyl]methanamine?
The canonical SMILES for [6-(4-methylsulfanylazepan-1-yl)-2-pyridinyl]methanamine is CSC1CCCN(c2cccc(CN)n2)CC1.
What is the InChIKey of [6-(4-methylsulfanylazepan-1-yl)-2-pyridinyl]methanamine?
The InChIKey is LPULNXNOTCSGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-17-12-5-3-8-16(9-7-12)13-6-2-4-11(10-14)15-13/h2,4,6,12H,3,5,7-10,14H2,1H3.
What are the key properties of [6-(4-methylsulfanylazepan-1-yl)-2-pyridinyl]methanamine?
[6-(4-methylsulfanylazepan-1-yl)-2-pyridinyl]methanamine has a molecular weight of 251.40 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-methylsulfanylazepan-1-yl)-2-pyridinyl]methanamine is sourced from PubChem (CID 114236488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).