[3-(4-methylazepan-1-yl)thian-3-yl]methanamine

C13H26N2S — CID 63622948

IUPAC[3-(4-methylazepan-1-yl)thian-3-yl]methanamine
SMILESCC1CCCN(C2(CN)CCCSC2)CC1
InChIInChI=1S/C13H26N2S/c1-12-4-2-7-15(8-5-12)13(10-14)6-3-9-16-11-13/h12H,2-11,14H2,1H3
InChIKeyPMWOJQBMPNNCQM-UHFFFAOYSA-N
MW242.43 g/mol
LogP2.33
Rot. Bonds2

About [3-(4-methylazepan-1-yl)thian-3-yl]methanamine

[3-(4-methylazepan-1-yl)thian-3-yl]methanamine (PubChem CID 63622948) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is [3-(4-methylazepan-1-yl)thian-3-yl]methanamine.

Molecular Properties

Compound Name[3-(4-methylazepan-1-yl)thian-3-yl]methanamine
PubChem CID63622948
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC Name[3-(4-methylazepan-1-yl)thian-3-yl]methanamine
SMILESCC1CCCN(C2(CN)CCCSC2)CC1
InChIInChI=1S/C13H26N2S/c1-12-4-2-7-15(8-5-12)13(10-14)6-3-9-16-11-13/h12H,2-11,14H2,1H3
InChIKeyPMWOJQBMPNNCQM-UHFFFAOYSA-N
XLogP2.33
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methylazepan-1-yl)thian-3-yl]methanamine?
The IUPAC name of [3-(4-methylazepan-1-yl)thian-3-yl]methanamine (CID 63622948) is [3-(4-methylazepan-1-yl)thian-3-yl]methanamine.
What is the SMILES notation for [3-(4-methylazepan-1-yl)thian-3-yl]methanamine?
The canonical SMILES for [3-(4-methylazepan-1-yl)thian-3-yl]methanamine is CC1CCCN(C2(CN)CCCSC2)CC1.
What is the InChIKey of [3-(4-methylazepan-1-yl)thian-3-yl]methanamine?
The InChIKey is PMWOJQBMPNNCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S/c1-12-4-2-7-15(8-5-12)13(10-14)6-3-9-16-11-13/h12H,2-11,14H2,1H3.
What are the key properties of [3-(4-methylazepan-1-yl)thian-3-yl]methanamine?
[3-(4-methylazepan-1-yl)thian-3-yl]methanamine has a molecular weight of 242.43 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylazepan-1-yl)thian-3-yl]methanamine is sourced from PubChem (CID 63622948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).