3-(2-methylpropyl)-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane

C14H26N2S — CID 106432738

IUPAC3-(2-methylpropyl)-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane
SMILESC#CCSCCN1CCCNC(CC(C)C)C1
InChIInChI=1S/C14H26N2S/c1-4-9-17-10-8-16-7-5-6-15-14(12-16)11-13(2)3/h1,13-15H,5-12H2,2-3H3
InChIKeyYWWNKIJLDBOWOC-UHFFFAOYSA-N
MW254.44 g/mol
LogP2.06
Rot. Bonds6

About 3-(2-methylpropyl)-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane

3-(2-methylpropyl)-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane (PubChem CID 106432738) has the molecular formula C14H26N2S and a molecular weight of 254.44 g/mol. Its IUPAC name is 3-(2-methylpropyl)-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane.

Molecular Properties

Compound Name3-(2-methylpropyl)-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane
PubChem CID106432738
Molecular FormulaC14H26N2S
Molecular Weight254.44 g/mol
Exact Mass254.18
IUPAC Name3-(2-methylpropyl)-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane
SMILESC#CCSCCN1CCCNC(CC(C)C)C1
InChIInChI=1S/C14H26N2S/c1-4-9-17-10-8-16-7-5-6-15-14(12-16)11-13(2)3/h1,13-15H,5-12H2,2-3H3
InChIKeyYWWNKIJLDBOWOC-UHFFFAOYSA-N
XLogP2.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane
CID 114188274
3-(2-methylpropyl)-1-(4-methylsulfanylbutyl)-1,4-diazepane
CID 113488331
1-(3-fluoropropyl)-3-(2-methylpropyl)-1,4-diazepane
CID 81113598
1-[2-(2,2-difluoroethoxy)ethyl]-3-(2-methylpropyl)-1,4-diazepane
CID 114127986
1-(2-prop-2-ynylsulfanylethyl)azepane
CID 134064544
1-[(E)-3-chloroprop-2-enyl]-3-(2-methylpropyl)-1,4-diazepane
CID 107901910
1-[3-(2-methoxyethoxy)propyl]-3-(2-methylpropyl)-1,4-diazepane
CID 103414477
1-(2-fluoroethyl)-3-(2-methylpropyl)piperazine
CID 80695147
2-[3-(2-methylpropyl)piperazin-1-yl]ethanol
CID 112546379
1-[2-(2-fluorophenyl)ethyl]-3-(2-methylpropyl)-1,4-diazepane
CID 64942508
1-[(1-cyclopropylcyclopropyl)methyl]-3-(2-methylpropyl)-1,4-diazepane
CID 114095560
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane
CID 64944188

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane?
The IUPAC name of 3-(2-methylpropyl)-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane (CID 106432738) is 3-(2-methylpropyl)-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane.
What is the SMILES notation for 3-(2-methylpropyl)-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane?
The canonical SMILES for 3-(2-methylpropyl)-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane is C#CCSCCN1CCCNC(CC(C)C)C1.
What is the InChIKey of 3-(2-methylpropyl)-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane?
The InChIKey is YWWNKIJLDBOWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2S/c1-4-9-17-10-8-16-7-5-6-15-14(12-16)11-13(2)3/h1,13-15H,5-12H2,2-3H3.
What are the key properties of 3-(2-methylpropyl)-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane?
3-(2-methylpropyl)-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane has a molecular weight of 254.44 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane is sourced from PubChem (CID 106432738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).