3-cyclohexyl-1-(2-methyl-3-methylsulfanylpropyl)-1,4-diazepane

C16H32N2S — CID 64950416

IUPAC3-cyclohexyl-1-(2-methyl-3-methylsulfanylpropyl)-1,4-diazepane
SMILESCSCC(C)CN1CCCNC(C2CCCCC2)C1
InChIInChI=1S/C16H32N2S/c1-14(13-19-2)11-18-10-6-9-17-16(12-18)15-7-4-3-5-8-15/h14-17H,3-13H2,1-2H3
InChIKeyKPWWWKJJFPGOCC-UHFFFAOYSA-N
MW284.51 g/mol
LogP3.23
Rot. Bonds5

About 3-cyclohexyl-1-(2-methyl-3-methylsulfanylpropyl)-1,4-diazepane

3-cyclohexyl-1-(2-methyl-3-methylsulfanylpropyl)-1,4-diazepane (PubChem CID 64950416) has the molecular formula C16H32N2S and a molecular weight of 284.51 g/mol. Its IUPAC name is 3-cyclohexyl-1-(2-methyl-3-methylsulfanylpropyl)-1,4-diazepane.

Molecular Properties

Compound Name3-cyclohexyl-1-(2-methyl-3-methylsulfanylpropyl)-1,4-diazepane
PubChem CID64950416
Molecular FormulaC16H32N2S
Molecular Weight284.51 g/mol
Exact Mass284.23
IUPAC Name3-cyclohexyl-1-(2-methyl-3-methylsulfanylpropyl)-1,4-diazepane
SMILESCSCC(C)CN1CCCNC(C2CCCCC2)C1
InChIInChI=1S/C16H32N2S/c1-14(13-19-2)11-18-10-6-9-17-16(12-18)15-7-4-3-5-8-15/h14-17H,3-13H2,1-2H3
InChIKeyKPWWWKJJFPGOCC-UHFFFAOYSA-N
XLogP3.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.51
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-(2-methyl-3-methylsulfanylpropyl)-1,4-diazepane?
The IUPAC name of 3-cyclohexyl-1-(2-methyl-3-methylsulfanylpropyl)-1,4-diazepane (CID 64950416) is 3-cyclohexyl-1-(2-methyl-3-methylsulfanylpropyl)-1,4-diazepane.
What is the SMILES notation for 3-cyclohexyl-1-(2-methyl-3-methylsulfanylpropyl)-1,4-diazepane?
The canonical SMILES for 3-cyclohexyl-1-(2-methyl-3-methylsulfanylpropyl)-1,4-diazepane is CSCC(C)CN1CCCNC(C2CCCCC2)C1.
What is the InChIKey of 3-cyclohexyl-1-(2-methyl-3-methylsulfanylpropyl)-1,4-diazepane?
The InChIKey is KPWWWKJJFPGOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2S/c1-14(13-19-2)11-18-10-6-9-17-16(12-18)15-7-4-3-5-8-15/h14-17H,3-13H2,1-2H3.
What are the key properties of 3-cyclohexyl-1-(2-methyl-3-methylsulfanylpropyl)-1,4-diazepane?
3-cyclohexyl-1-(2-methyl-3-methylsulfanylpropyl)-1,4-diazepane has a molecular weight of 284.51 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-(2-methyl-3-methylsulfanylpropyl)-1,4-diazepane is sourced from PubChem (CID 64950416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).