3-ethyl-3-methyl-1-(3-methylsulfanylphenyl)-1,4-diazepane

C15H24N2S — CID 64943561

IUPAC3-ethyl-3-methyl-1-(3-methylsulfanylphenyl)-1,4-diazepane
SMILESCCC1(C)CN(c2cccc(SC)c2)CCCN1
InChIInChI=1S/C15H24N2S/c1-4-15(2)12-17(10-6-9-16-15)13-7-5-8-14(11-13)18-3/h5,7-8,11,16H,4,6,9-10,12H2,1-3H3
InChIKeyCMFSFCYZAZLJKN-UHFFFAOYSA-N
MW264.44 g/mol
LogP3.38
Rot. Bonds3

About 3-ethyl-3-methyl-1-(3-methylsulfanylphenyl)-1,4-diazepane

3-ethyl-3-methyl-1-(3-methylsulfanylphenyl)-1,4-diazepane (PubChem CID 64943561) has the molecular formula C15H24N2S and a molecular weight of 264.44 g/mol. Its IUPAC name is 3-ethyl-3-methyl-1-(3-methylsulfanylphenyl)-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-3-methyl-1-(3-methylsulfanylphenyl)-1,4-diazepane
PubChem CID64943561
Molecular FormulaC15H24N2S
Molecular Weight264.44 g/mol
Exact Mass264.17
IUPAC Name3-ethyl-3-methyl-1-(3-methylsulfanylphenyl)-1,4-diazepane
SMILESCCC1(C)CN(c2cccc(SC)c2)CCCN1
InChIInChI=1S/C15H24N2S/c1-4-15(2)12-17(10-6-9-16-15)13-7-5-8-14(11-13)18-3/h5,7-8,11,16H,4,6,9-10,12H2,1-3H3
InChIKeyCMFSFCYZAZLJKN-UHFFFAOYSA-N
XLogP3.38
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclopropyl-3-methyl-1-(3-methylsulfanylphenyl)-1,4-diazepane
CID 64943759
3-ethyl-3-methyl-1-naphthalen-2-yl-1,4-diazepane
CID 64949149
1-(3-butan-2-yloxyphenyl)-3-ethyl-3-methyl-1,4-diazepane
CID 64949965
3-ethyl-1-(3-fluoro-4-methylphenyl)-3-methyl-1,4-diazepane
CID 64943895
3-ethyl-3-methyl-1-pyridin-3-yl-1,4-diazepane
CID 64941326
3-ethyl-1-(3-fluoro-2-methylphenyl)-3-methyl-1,4-diazepane
CID 64945422
1-(3-chloro-5-fluorophenyl)-3-ethyl-3-methyl-1,4-diazepane
CID 107370824
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-3-methyl-1,4-diazepane
CID 64943675
1-(4-chloro-3-methoxyphenyl)-3-ethyl-3-methyl-1,4-diazepane
CID 107623388
1-(3,4-dimethylphenyl)-3-ethyl-3-methylpiperazine
CID 64926797
3-ethyl-3-methyl-1-(5-methyl-3-pyridinyl)-1,4-diazepane
CID 107586903
1-(2,5-dichlorophenyl)-3-ethyl-3-methyl-1,4-diazepane
CID 64945535

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-methyl-1-(3-methylsulfanylphenyl)-1,4-diazepane?
The IUPAC name of 3-ethyl-3-methyl-1-(3-methylsulfanylphenyl)-1,4-diazepane (CID 64943561) is 3-ethyl-3-methyl-1-(3-methylsulfanylphenyl)-1,4-diazepane.
What is the SMILES notation for 3-ethyl-3-methyl-1-(3-methylsulfanylphenyl)-1,4-diazepane?
The canonical SMILES for 3-ethyl-3-methyl-1-(3-methylsulfanylphenyl)-1,4-diazepane is CCC1(C)CN(c2cccc(SC)c2)CCCN1.
What is the InChIKey of 3-ethyl-3-methyl-1-(3-methylsulfanylphenyl)-1,4-diazepane?
The InChIKey is CMFSFCYZAZLJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2S/c1-4-15(2)12-17(10-6-9-16-15)13-7-5-8-14(11-13)18-3/h5,7-8,11,16H,4,6,9-10,12H2,1-3H3.
What are the key properties of 3-ethyl-3-methyl-1-(3-methylsulfanylphenyl)-1,4-diazepane?
3-ethyl-3-methyl-1-(3-methylsulfanylphenyl)-1,4-diazepane has a molecular weight of 264.44 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-methyl-1-(3-methylsulfanylphenyl)-1,4-diazepane is sourced from PubChem (CID 64943561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).