3-cyclopropyl-1-(2-methylsulfanylphenyl)-1,4-diazepane

C15H22N2S — CID 107646320

IUPAC3-cyclopropyl-1-(2-methylsulfanylphenyl)-1,4-diazepane
SMILESCSc1ccccc1N1CCCNC(C2CC2)C1
InChIInChI=1S/C15H22N2S/c1-18-15-6-3-2-5-14(15)17-10-4-9-16-13(11-17)12-7-8-12/h2-3,5-6,12-13,16H,4,7-11H2,1H3
InChIKeyQSEXDLFPKBGCRG-UHFFFAOYSA-N
MW262.42 g/mol
LogP2.99
Rot. Bonds3

About 3-cyclopropyl-1-(2-methylsulfanylphenyl)-1,4-diazepane

3-cyclopropyl-1-(2-methylsulfanylphenyl)-1,4-diazepane (PubChem CID 107646320) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 3-cyclopropyl-1-(2-methylsulfanylphenyl)-1,4-diazepane.

Molecular Properties

Compound Name3-cyclopropyl-1-(2-methylsulfanylphenyl)-1,4-diazepane
PubChem CID107646320
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC Name3-cyclopropyl-1-(2-methylsulfanylphenyl)-1,4-diazepane
SMILESCSc1ccccc1N1CCCNC(C2CC2)C1
InChIInChI=1S/C15H22N2S/c1-18-15-6-3-2-5-14(15)17-10-4-9-16-13(11-17)12-7-8-12/h2-3,5-6,12-13,16H,4,7-11H2,1H3
InChIKeyQSEXDLFPKBGCRG-UHFFFAOYSA-N
XLogP2.99
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclopropyl-1-(2-fluorophenyl)-1,4-diazepane
CID 64943298
1-(2-methylsulfanylphenyl)pyrrolidine
CID 67751478
3-cyclohexyl-1-(2,3-dimethylphenyl)-1,4-diazepane
CID 64944097
3-cyclopropyl-1-(4-fluorophenyl)-1,4-diazepane
CID 64945264
1-(5-bromo-4-fluoro-2-methylphenyl)-3-cyclopropyl-1,4-diazepane
CID 107594258
(3S)-3-ethyl-1-(2-methylsulfanylphenyl)piperazine
CID 58996610
1-(2-methylsulfanylphenyl)-3-phenylpiperazine
CID 107646407
1-(2-bromophenyl)-3-cyclohexylpiperazine
CID 64926277
10-(2-methylsulfanylphenyl)-6,10-diazaspiro[4.6]undecane
CID 107646279
3-cyclopropyl-1-[2-(methoxymethyl)phenyl]piperazine
CID 64926120
1-(2-methylsulfanylphenyl)piperazine;hydrochloride
CID 76852196
1-(4-chloro-2-fluorophenyl)-3-cyclohexyl-1,4-diazepane
CID 64943824

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(2-methylsulfanylphenyl)-1,4-diazepane?
The IUPAC name of 3-cyclopropyl-1-(2-methylsulfanylphenyl)-1,4-diazepane (CID 107646320) is 3-cyclopropyl-1-(2-methylsulfanylphenyl)-1,4-diazepane.
What is the SMILES notation for 3-cyclopropyl-1-(2-methylsulfanylphenyl)-1,4-diazepane?
The canonical SMILES for 3-cyclopropyl-1-(2-methylsulfanylphenyl)-1,4-diazepane is CSc1ccccc1N1CCCNC(C2CC2)C1.
What is the InChIKey of 3-cyclopropyl-1-(2-methylsulfanylphenyl)-1,4-diazepane?
The InChIKey is QSEXDLFPKBGCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c1-18-15-6-3-2-5-14(15)17-10-4-9-16-13(11-17)12-7-8-12/h2-3,5-6,12-13,16H,4,7-11H2,1H3.
What are the key properties of 3-cyclopropyl-1-(2-methylsulfanylphenyl)-1,4-diazepane?
3-cyclopropyl-1-(2-methylsulfanylphenyl)-1,4-diazepane has a molecular weight of 262.42 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(2-methylsulfanylphenyl)-1,4-diazepane is sourced from PubChem (CID 107646320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).