1-[2-(4-methylphenyl)sulfanylethyl]-1,4-diazepane

C14H22N2S — CID 43162549

IUPAC1-[2-(4-methylphenyl)sulfanylethyl]-1,4-diazepane
SMILESCc1ccc(SCCN2CCCNCC2)cc1
InChIInChI=1S/C14H22N2S/c1-13-3-5-14(6-4-13)17-12-11-16-9-2-7-15-8-10-16/h3-6,15H,2,7-12H2,1H3
InChIKeyVLSVRCPIHKFDAT-UHFFFAOYSA-N
MW250.41 g/mol
LogP2.38
Rot. Bonds4

About 1-[2-(4-methylphenyl)sulfanylethyl]-1,4-diazepane

1-[2-(4-methylphenyl)sulfanylethyl]-1,4-diazepane (PubChem CID 43162549) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)sulfanylethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)sulfanylethyl]-1,4-diazepane
PubChem CID43162549
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name1-[2-(4-methylphenyl)sulfanylethyl]-1,4-diazepane
SMILESCc1ccc(SCCN2CCCNCC2)cc1
InChIInChI=1S/C14H22N2S/c1-13-3-5-14(6-4-13)17-12-11-16-9-2-7-15-8-10-16/h3-6,15H,2,7-12H2,1H3
InChIKeyVLSVRCPIHKFDAT-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-methylphenyl)ethyl]-1,4-diazepane
CID 82079414
1-[2-(4-methylphenoxy)ethyl]-1,4-diazepane
CID 43162601
4-[2-(4-methylphenyl)sulfanylethyl]morpholine
CID 21317501
5-[2-(4-methylphenyl)sulfanylethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60916822
2-(4-methylphenyl)sulfanyl-N-(3-piperazin-1-ylpropyl)acetamide
CID 119390590
1-methyl-4-[3-(4-methylphenyl)sulfanylpropyl]piperazine;hydrochloride
CID 2992853
1-(2-pyrrolidin-1-ylethyl)-1,4-diazepane
CID 2772404
1-[2-methyl-1-(4-methylphenyl)sulfanylpropan-2-yl]piperazine
CID 117035736
N-methyl-1-[2-(4-methylphenyl)sulfanylethyl]pyrrolidin-3-amine
CID 113282005
1-(2-phenylsulfanylethyl)piperidine;hydrochloride
CID 21317512
3-piperazin-1-yl-1-(4-propylsulfanylphenyl)propan-1-one
CID 82264418
4-methyl-2-(2-piperazin-1-ylethylsulfanyl)pyrimidine
CID 62268751

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)sulfanylethyl]-1,4-diazepane?
The IUPAC name of 1-[2-(4-methylphenyl)sulfanylethyl]-1,4-diazepane (CID 43162549) is 1-[2-(4-methylphenyl)sulfanylethyl]-1,4-diazepane.
What is the SMILES notation for 1-[2-(4-methylphenyl)sulfanylethyl]-1,4-diazepane?
The canonical SMILES for 1-[2-(4-methylphenyl)sulfanylethyl]-1,4-diazepane is Cc1ccc(SCCN2CCCNCC2)cc1.
What is the InChIKey of 1-[2-(4-methylphenyl)sulfanylethyl]-1,4-diazepane?
The InChIKey is VLSVRCPIHKFDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-13-3-5-14(6-4-13)17-12-11-16-9-2-7-15-8-10-16/h3-6,15H,2,7-12H2,1H3.
What are the key properties of 1-[2-(4-methylphenyl)sulfanylethyl]-1,4-diazepane?
1-[2-(4-methylphenyl)sulfanylethyl]-1,4-diazepane has a molecular weight of 250.41 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)sulfanylethyl]-1,4-diazepane is sourced from PubChem (CID 43162549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).