[3-(2,4-dimethyl-1,4-diazepan-1-yl)-5-methylthiolan-3-yl]methanamine

C13H27N3S — CID 114086486

IUPAC[3-(2,4-dimethyl-1,4-diazepan-1-yl)-5-methylthiolan-3-yl]methanamine
SMILESCC1CC(CN)(N2CCCN(C)CC2C)CS1
InChIInChI=1S/C13H27N3S/c1-11-8-15(3)5-4-6-16(11)13(9-14)7-12(2)17-10-13/h11-12H,4-10,14H2,1-3H3
InChIKeyPEKOUSBHDOJURT-UHFFFAOYSA-N
MW257.45 g/mol
LogP1.24
Rot. Bonds2

About [3-(2,4-dimethyl-1,4-diazepan-1-yl)-5-methylthiolan-3-yl]methanamine

[3-(2,4-dimethyl-1,4-diazepan-1-yl)-5-methylthiolan-3-yl]methanamine (PubChem CID 114086486) has the molecular formula C13H27N3S and a molecular weight of 257.45 g/mol. Its IUPAC name is [3-(2,4-dimethyl-1,4-diazepan-1-yl)-5-methylthiolan-3-yl]methanamine.

Molecular Properties

Compound Name[3-(2,4-dimethyl-1,4-diazepan-1-yl)-5-methylthiolan-3-yl]methanamine
PubChem CID114086486
Molecular FormulaC13H27N3S
Molecular Weight257.45 g/mol
Exact Mass257.19
IUPAC Name[3-(2,4-dimethyl-1,4-diazepan-1-yl)-5-methylthiolan-3-yl]methanamine
SMILESCC1CC(CN)(N2CCCN(C)CC2C)CS1
InChIInChI=1S/C13H27N3S/c1-11-8-15(3)5-4-6-16(11)13(9-14)7-12(2)17-10-13/h11-12H,4-10,14H2,1-3H3
InChIKeyPEKOUSBHDOJURT-UHFFFAOYSA-N
XLogP1.24
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.45
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Thia-6,9-diazaspiro[4.6]undecane
CID 118210054
10-Thia-1,7-diazaspiro[4.6]undecane
CID 118210218
1-Thia-7,10-diazaspiro[4.6]undecane
CID 118210719
9-Thia-2,6-diazaspiro[4.6]undecane
CID 122672155
3-Methyl-3-(1,4-thiazepan-4-yl)pentan-2-amine
CID 123691863
3-(aminomethyl)-N-methyl-N-propan-2-ylthiolan-3-amine
CID 24691049
[3-(Azepan-1-yl)thiolan-3-yl]methanamine
CID 24710395
2-N,2-N,4-trimethyl-1-N-(thiolan-3-yl)pentane-1,2-diamine
CID 43207883
[3-(4-Methyl-1,4-diazepan-1-yl)thiolan-3-yl]methanamine
CID 43209349
3-(aminomethyl)-N-ethyl-N-propan-2-ylthiolan-3-amine
CID 43265606
3-(aminomethyl)-N-cyclopentyl-N-methylthiolan-3-amine
CID 43267032
3-(aminomethyl)-N-propan-2-yl-N-propylthiolan-3-amine
CID 43269425

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dimethyl-1,4-diazepan-1-yl)-5-methylthiolan-3-yl]methanamine?
The IUPAC name of [3-(2,4-dimethyl-1,4-diazepan-1-yl)-5-methylthiolan-3-yl]methanamine (CID 114086486) is [3-(2,4-dimethyl-1,4-diazepan-1-yl)-5-methylthiolan-3-yl]methanamine.
What is the SMILES notation for [3-(2,4-dimethyl-1,4-diazepan-1-yl)-5-methylthiolan-3-yl]methanamine?
The canonical SMILES for [3-(2,4-dimethyl-1,4-diazepan-1-yl)-5-methylthiolan-3-yl]methanamine is CC1CC(CN)(N2CCCN(C)CC2C)CS1.
What is the InChIKey of [3-(2,4-dimethyl-1,4-diazepan-1-yl)-5-methylthiolan-3-yl]methanamine?
The InChIKey is PEKOUSBHDOJURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3S/c1-11-8-15(3)5-4-6-16(11)13(9-14)7-12(2)17-10-13/h11-12H,4-10,14H2,1-3H3.
What are the key properties of [3-(2,4-dimethyl-1,4-diazepan-1-yl)-5-methylthiolan-3-yl]methanamine?
[3-(2,4-dimethyl-1,4-diazepan-1-yl)-5-methylthiolan-3-yl]methanamine has a molecular weight of 257.45 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dimethyl-1,4-diazepan-1-yl)-5-methylthiolan-3-yl]methanamine is sourced from PubChem (CID 114086486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).