3-(2-methylpropyl)-1-(4-methylsulfanylbutyl)-1,4-diazepane

C14H30N2S — CID 113488331

IUPAC3-(2-methylpropyl)-1-(4-methylsulfanylbutyl)-1,4-diazepane
SMILESCSCCCCN1CCCNC(CC(C)C)C1
InChIInChI=1S/C14H30N2S/c1-13(2)11-14-12-16(9-6-7-15-14)8-4-5-10-17-3/h13-15H,4-12H2,1-3H3
InChIKeyKDJRSTDTYCFDPW-UHFFFAOYSA-N
MW258.47 g/mol
LogP2.84
Rot. Bonds7

About 3-(2-methylpropyl)-1-(4-methylsulfanylbutyl)-1,4-diazepane

3-(2-methylpropyl)-1-(4-methylsulfanylbutyl)-1,4-diazepane (PubChem CID 113488331) has the molecular formula C14H30N2S and a molecular weight of 258.47 g/mol. Its IUPAC name is 3-(2-methylpropyl)-1-(4-methylsulfanylbutyl)-1,4-diazepane.

Molecular Properties

Compound Name3-(2-methylpropyl)-1-(4-methylsulfanylbutyl)-1,4-diazepane
PubChem CID113488331
Molecular FormulaC14H30N2S
Molecular Weight258.47 g/mol
Exact Mass258.21
IUPAC Name3-(2-methylpropyl)-1-(4-methylsulfanylbutyl)-1,4-diazepane
SMILESCSCCCCN1CCCNC(CC(C)C)C1
InChIInChI=1S/C14H30N2S/c1-13(2)11-14-12-16(9-6-7-15-14)8-4-5-10-17-3/h13-15H,4-12H2,1-3H3
InChIKeyKDJRSTDTYCFDPW-UHFFFAOYSA-N
XLogP2.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluoropropyl)-3-(2-methylpropyl)-1,4-diazepane
CID 81113598
1-[3-(2-methoxyethoxy)propyl]-3-(2-methylpropyl)-1,4-diazepane
CID 103414477
3-butan-2-yl-1-(4-methylsulfanylbutyl)-1,4-diazepane
CID 113488328
3-(2-methylpropyl)-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane
CID 106432738
1-[2-(2,2-difluoroethoxy)ethyl]-3-(2-methylpropyl)-1,4-diazepane
CID 114127986
1-hexyl-3-(2-methylpropyl)piperazine
CID 64834623
1-[(E)-3-chloroprop-2-enyl]-3-(2-methylpropyl)-1,4-diazepane
CID 107901910
1-[3-(2-methoxyethoxy)propyl]-3-(2-methylpropyl)piperazine
CID 103414044
1-(2-fluoroethyl)-3-(2-methylpropyl)piperazine
CID 80695147
3-methyl-1-(5-methylhexyl)-1,4-diazepane
CID 115327095
2-[3-(2-methylpropyl)piperazin-1-yl]ethanol
CID 112546379
3-ethyl-1-pentyl-1,4-diazepane
CID 64869528

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-1-(4-methylsulfanylbutyl)-1,4-diazepane?
The IUPAC name of 3-(2-methylpropyl)-1-(4-methylsulfanylbutyl)-1,4-diazepane (CID 113488331) is 3-(2-methylpropyl)-1-(4-methylsulfanylbutyl)-1,4-diazepane.
What is the SMILES notation for 3-(2-methylpropyl)-1-(4-methylsulfanylbutyl)-1,4-diazepane?
The canonical SMILES for 3-(2-methylpropyl)-1-(4-methylsulfanylbutyl)-1,4-diazepane is CSCCCCN1CCCNC(CC(C)C)C1.
What is the InChIKey of 3-(2-methylpropyl)-1-(4-methylsulfanylbutyl)-1,4-diazepane?
The InChIKey is KDJRSTDTYCFDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2S/c1-13(2)11-14-12-16(9-6-7-15-14)8-4-5-10-17-3/h13-15H,4-12H2,1-3H3.
What are the key properties of 3-(2-methylpropyl)-1-(4-methylsulfanylbutyl)-1,4-diazepane?
3-(2-methylpropyl)-1-(4-methylsulfanylbutyl)-1,4-diazepane has a molecular weight of 258.47 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-1-(4-methylsulfanylbutyl)-1,4-diazepane is sourced from PubChem (CID 113488331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).