3-butan-2-yl-1-(4-methylsulfanylbutyl)-1,4-diazepane

C14H30N2S — CID 113488328

IUPAC3-butan-2-yl-1-(4-methylsulfanylbutyl)-1,4-diazepane
SMILESCCC(C)C1CN(CCCCSC)CCCN1
InChIInChI=1S/C14H30N2S/c1-4-13(2)14-12-16(10-7-8-15-14)9-5-6-11-17-3/h13-15H,4-12H2,1-3H3
InChIKeyHQKTYCWIKUJDQC-UHFFFAOYSA-N
MW258.47 g/mol
LogP2.84
Rot. Bonds7

About 3-butan-2-yl-1-(4-methylsulfanylbutyl)-1,4-diazepane

3-butan-2-yl-1-(4-methylsulfanylbutyl)-1,4-diazepane (PubChem CID 113488328) has the molecular formula C14H30N2S and a molecular weight of 258.47 g/mol. Its IUPAC name is 3-butan-2-yl-1-(4-methylsulfanylbutyl)-1,4-diazepane.

Molecular Properties

Compound Name3-butan-2-yl-1-(4-methylsulfanylbutyl)-1,4-diazepane
PubChem CID113488328
Molecular FormulaC14H30N2S
Molecular Weight258.47 g/mol
Exact Mass258.21
IUPAC Name3-butan-2-yl-1-(4-methylsulfanylbutyl)-1,4-diazepane
SMILESCCC(C)C1CN(CCCCSC)CCCN1
InChIInChI=1S/C14H30N2S/c1-4-13(2)14-12-16(10-7-8-15-14)9-5-6-11-17-3/h13-15H,4-12H2,1-3H3
InChIKeyHQKTYCWIKUJDQC-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

3-(3-butan-2-yl-1,4-diazepan-1-yl)-N,N-dimethylpropan-1-amine
CID 64942559
3-butan-2-yl-1-(4,4,4-trifluorobutyl)-1,4-diazepane
CID 115519153
3-butan-2-yl-1-(3-ethoxypropyl)-1,4-diazepane
CID 64944486
3-butan-2-yl-1-[3-(2-methoxyethoxy)propyl]-1,4-diazepane
CID 103414469
3-butan-2-yl-1-(2-butoxyethyl)-1,4-diazepane
CID 64858228
3-(2-methylpropyl)-1-(4-methylsulfanylbutyl)-1,4-diazepane
CID 113488331
3-butan-2-yl-1-(3,3,3-trifluoropropyl)-1,4-diazepane
CID 64858415
3-butan-2-yl-1-(4-methylpentyl)piperazine
CID 64952597
3-butan-2-yl-1-(3-methylbutyl)piperazine
CID 64833096
3-butan-2-yl-1-[2-(oxolan-2-yl)ethyl]-1,4-diazepane
CID 64943276
3-butan-2-yl-1-[(2,2-dimethylcyclopropyl)methyl]-1,4-diazepane
CID 114109476
1-(4-methoxybutyl)-3-propan-2-yl-1,4-diazepane
CID 64949735

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(4-methylsulfanylbutyl)-1,4-diazepane?
The IUPAC name of 3-butan-2-yl-1-(4-methylsulfanylbutyl)-1,4-diazepane (CID 113488328) is 3-butan-2-yl-1-(4-methylsulfanylbutyl)-1,4-diazepane.
What is the SMILES notation for 3-butan-2-yl-1-(4-methylsulfanylbutyl)-1,4-diazepane?
The canonical SMILES for 3-butan-2-yl-1-(4-methylsulfanylbutyl)-1,4-diazepane is CCC(C)C1CN(CCCCSC)CCCN1.
What is the InChIKey of 3-butan-2-yl-1-(4-methylsulfanylbutyl)-1,4-diazepane?
The InChIKey is HQKTYCWIKUJDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2S/c1-4-13(2)14-12-16(10-7-8-15-14)9-5-6-11-17-3/h13-15H,4-12H2,1-3H3.
What are the key properties of 3-butan-2-yl-1-(4-methylsulfanylbutyl)-1,4-diazepane?
3-butan-2-yl-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-butan-2-yl-1-(4-methylsulfanylbutyl)-1,4-diazepane is sourced from PubChem (CID 113488328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).