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

C13H27N3S — CID 114086499

IUPAC[3-(2,4-dimethyl-1,4-diazepan-1-yl)thian-3-yl]methanamine
SMILESCC1CN(C)CCCN1C1(CN)CCCSC1
InChIInChI=1S/C13H27N3S/c1-12-9-15(2)6-4-7-16(12)13(10-14)5-3-8-17-11-13/h12H,3-11,14H2,1-2H3
InChIKeyBWPSMGUAETZHDM-UHFFFAOYSA-N
MW257.45 g/mol
LogP1.24
Rot. Bonds2

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

[3-(2,4-dimethyl-1,4-diazepan-1-yl)thian-3-yl]methanamine (PubChem CID 114086499) 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)thian-3-yl]methanamine.

Molecular Properties

Compound Name[3-(2,4-dimethyl-1,4-diazepan-1-yl)thian-3-yl]methanamine
PubChem CID114086499
Molecular FormulaC13H27N3S
Molecular Weight257.45 g/mol
Exact Mass257.19
IUPAC Name[3-(2,4-dimethyl-1,4-diazepan-1-yl)thian-3-yl]methanamine
SMILESCC1CN(C)CCCN1C1(CN)CCCSC1
InChIInChI=1S/C13H27N3S/c1-12-9-15(2)6-4-7-16(12)13(10-14)5-3-8-17-11-13/h12H,3-11,14H2,1-2H3
InChIKeyBWPSMGUAETZHDM-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

[3-(2,4-dimethyl-1,4-diazepan-1-yl)-5-methylthiolan-3-yl]methanamine
CID 114086486
[3-(2,4-dimethylpiperidin-1-yl)thian-3-yl]methanamine
CID 62872574
[3-(4-ethylpiperidin-1-yl)thian-3-yl]methanamine
CID 62872027
1-[3-(aminomethyl)thian-3-yl]-N,N-dimethylpyrrolidin-3-amine
CID 63165977
[3-(3,4-dimethoxypyrrolidin-1-yl)thian-3-yl]methanamine
CID 103531803
[3-(8-azaspiro[4.5]decan-8-yl)thian-3-yl]methanamine
CID 63156792
[1-(2-methylpiperidin-1-yl)cyclohexyl]methanamine
CID 24697145
[3-(4-piperidin-1-ylpiperidin-1-yl)thian-3-yl]methanamine
CID 62871130
[4-methyl-1-(2-methylpiperidin-1-yl)cyclohexyl]methanamine
CID 43176277
[4-(2,4-dimethylpiperidin-1-yl)thian-4-yl]methanamine
CID 62331186
[1-methyl-4-(3,4,5-trimethylpiperazin-1-yl)azepan-4-yl]methanamine
CID 114537563
[3-(1,4-oxazepan-4-yl)thian-3-yl]methanamine
CID 62986373

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dimethyl-1,4-diazepan-1-yl)thian-3-yl]methanamine?
The IUPAC name of [3-(2,4-dimethyl-1,4-diazepan-1-yl)thian-3-yl]methanamine (CID 114086499) is [3-(2,4-dimethyl-1,4-diazepan-1-yl)thian-3-yl]methanamine.
What is the SMILES notation for [3-(2,4-dimethyl-1,4-diazepan-1-yl)thian-3-yl]methanamine?
The canonical SMILES for [3-(2,4-dimethyl-1,4-diazepan-1-yl)thian-3-yl]methanamine is CC1CN(C)CCCN1C1(CN)CCCSC1.
What is the InChIKey of [3-(2,4-dimethyl-1,4-diazepan-1-yl)thian-3-yl]methanamine?
The InChIKey is BWPSMGUAETZHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3S/c1-12-9-15(2)6-4-7-16(12)13(10-14)5-3-8-17-11-13/h12H,3-11,14H2,1-2H3.
What are the key properties of [3-(2,4-dimethyl-1,4-diazepan-1-yl)thian-3-yl]methanamine?
[3-(2,4-dimethyl-1,4-diazepan-1-yl)thian-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)thian-3-yl]methanamine is sourced from PubChem (CID 114086499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).