3-methyl-1-(2-phenylsulfanylethyl)-1,4-diazepane

C14H22N2S — CID 79223382

IUPAC3-methyl-1-(2-phenylsulfanylethyl)-1,4-diazepane
SMILESCC1CN(CCSc2ccccc2)CCCN1
InChIInChI=1S/C14H22N2S/c1-13-12-16(9-5-8-15-13)10-11-17-14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3
InChIKeyZSOWWENJNSCENT-UHFFFAOYSA-N
MW250.41 g/mol
LogP2.46
Rot. Bonds4

About 3-methyl-1-(2-phenylsulfanylethyl)-1,4-diazepane

3-methyl-1-(2-phenylsulfanylethyl)-1,4-diazepane (PubChem CID 79223382) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 3-methyl-1-(2-phenylsulfanylethyl)-1,4-diazepane.

Molecular Properties

Compound Name3-methyl-1-(2-phenylsulfanylethyl)-1,4-diazepane
PubChem CID79223382
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name3-methyl-1-(2-phenylsulfanylethyl)-1,4-diazepane
SMILESCC1CN(CCSc2ccccc2)CCCN1
InChIInChI=1S/C14H22N2S/c1-13-12-16(9-5-8-15-13)10-11-17-14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3
InChIKeyZSOWWENJNSCENT-UHFFFAOYSA-N
XLogP2.46
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,2-dimethyl-4-(2-phenylsulfanylethyl)piperazine
CID 79315398
3-ethyl-1-(2-phenylsulfanylethyl)piperidine
CID 78993201
(2S,6S)-2,6-dimethyl-4-(2-phenylsulfanylethyl)morpholine
CID 7380570
1-(2-phenylsulfanylethyl)piperidine;hydrochloride
CID 21317512
(4aS,7aS)-6-(2-phenylsulfanylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683198
3,3-diethyl-1-(2-phenylsulfanylethyl)-1,4-diazepane
CID 79223151
[1-(2-phenylsulfanylethyl)piperidin-3-yl]methanamine;hydrochloride
CID 119915525
1-[(3R)-1-(2-phenylsulfanylethyl)piperidin-3-yl]imidazolidin-2-one
CID 95771278
1-[1-(2-phenylsulfanylethyl)piperidin-3-yl]ethanamine;hydrochloride
CID 119925370
1-(2-phenylsulfanylethyl)pyrrolidine-3,4-diol
CID 106672594
2-ethyl-5-methyl-1-(2-phenylsulfanylethyl)piperazine
CID 79224352
(3R)-1-(2-phenylsulfanylethyl)pyrrolidin-3-amine;hydrochloride
CID 119904979

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-phenylsulfanylethyl)-1,4-diazepane?
The IUPAC name of 3-methyl-1-(2-phenylsulfanylethyl)-1,4-diazepane (CID 79223382) is 3-methyl-1-(2-phenylsulfanylethyl)-1,4-diazepane.
What is the SMILES notation for 3-methyl-1-(2-phenylsulfanylethyl)-1,4-diazepane?
The canonical SMILES for 3-methyl-1-(2-phenylsulfanylethyl)-1,4-diazepane is CC1CN(CCSc2ccccc2)CCCN1.
What is the InChIKey of 3-methyl-1-(2-phenylsulfanylethyl)-1,4-diazepane?
The InChIKey is ZSOWWENJNSCENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-13-12-16(9-5-8-15-13)10-11-17-14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3.
What are the key properties of 3-methyl-1-(2-phenylsulfanylethyl)-1,4-diazepane?
3-methyl-1-(2-phenylsulfanylethyl)-1,4-diazepane has a molecular weight of 250.41 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-phenylsulfanylethyl)-1,4-diazepane is sourced from PubChem (CID 79223382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).