1-(3-methylsulfanylcyclohexyl)-3-propyl-1,4-diazepane

C15H30N2S — CID 114122783

IUPAC1-(3-methylsulfanylcyclohexyl)-3-propyl-1,4-diazepane
SMILESCCCC1CN(C2CCCC(SC)C2)CCCN1
InChIInChI=1S/C15H30N2S/c1-3-6-13-12-17(10-5-9-16-13)14-7-4-8-15(11-14)18-2/h13-16H,3-12H2,1-2H3
InChIKeyYCYYXIMDJCQKOI-UHFFFAOYSA-N
MW270.49 g/mol
LogP3.12
Rot. Bonds4

About 1-(3-methylsulfanylcyclohexyl)-3-propyl-1,4-diazepane

1-(3-methylsulfanylcyclohexyl)-3-propyl-1,4-diazepane (PubChem CID 114122783) has the molecular formula C15H30N2S and a molecular weight of 270.49 g/mol. Its IUPAC name is 1-(3-methylsulfanylcyclohexyl)-3-propyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3-methylsulfanylcyclohexyl)-3-propyl-1,4-diazepane
PubChem CID114122783
Molecular FormulaC15H30N2S
Molecular Weight270.49 g/mol
Exact Mass270.21
IUPAC Name1-(3-methylsulfanylcyclohexyl)-3-propyl-1,4-diazepane
SMILESCCCC1CN(C2CCCC(SC)C2)CCCN1
InChIInChI=1S/C15H30N2S/c1-3-6-13-12-17(10-5-9-16-13)14-7-4-8-15(11-14)18-2/h13-16H,3-12H2,1-2H3
InChIKeyYCYYXIMDJCQKOI-UHFFFAOYSA-N
XLogP3.12
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.49
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-ethylcyclohexyl)-3-propyl-1,4-diazepane
CID 64949456
1-cyclooctyl-3-propylpiperazine
CID 64924184
3-(3-propyl-1,4-diazepan-1-yl)thiolane 1,1-dioxide
CID 64944268
N-ethyl-1-(3-methylsulfanylcyclohexyl)piperidin-3-amine
CID 114122749
3-ethyl-1-(4-methylcycloheptyl)-1,4-diazepane
CID 114102096
3-propyl-1-(4-propylcyclohexyl)piperazine
CID 64926746
1-(azetidin-3-yl)-3-propylpiperazine;hydrochloride
CID 131203794
1-(2-cyclopropyloxolan-3-yl)-3-propyl-1,4-diazepane
CID 114120371
1,3-dipropyl-1,4-diazepane
CID 64870092
3-methyl-1-(4-propylcyclohexyl)-1,4-diazepane
CID 64944435
3-benzyl-1-(3-methylcyclohexyl)-1,4-diazepane
CID 64943337
4-ethyl-1-(3-methylcyclopentyl)-1,5-diazocane
CID 114550969

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylcyclohexyl)-3-propyl-1,4-diazepane?
The IUPAC name of 1-(3-methylsulfanylcyclohexyl)-3-propyl-1,4-diazepane (CID 114122783) is 1-(3-methylsulfanylcyclohexyl)-3-propyl-1,4-diazepane.
What is the SMILES notation for 1-(3-methylsulfanylcyclohexyl)-3-propyl-1,4-diazepane?
The canonical SMILES for 1-(3-methylsulfanylcyclohexyl)-3-propyl-1,4-diazepane is CCCC1CN(C2CCCC(SC)C2)CCCN1.
What is the InChIKey of 1-(3-methylsulfanylcyclohexyl)-3-propyl-1,4-diazepane?
The InChIKey is YCYYXIMDJCQKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2S/c1-3-6-13-12-17(10-5-9-16-13)14-7-4-8-15(11-14)18-2/h13-16H,3-12H2,1-2H3.
What are the key properties of 1-(3-methylsulfanylcyclohexyl)-3-propyl-1,4-diazepane?
1-(3-methylsulfanylcyclohexyl)-3-propyl-1,4-diazepane has a molecular weight of 270.49 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylcyclohexyl)-3-propyl-1,4-diazepane is sourced from PubChem (CID 114122783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).