2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)methyl]pentane-1-thiol

C14H30N2S — CID 114086771

IUPAC2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)methyl]pentane-1-thiol
SMILESCCCC(CS)CN1CCCN(C)CC1CC
InChIInChI=1S/C14H30N2S/c1-4-7-13(12-17)10-16-9-6-8-15(3)11-14(16)5-2/h13-14,17H,4-12H2,1-3H3
InChIKeyAAFMDYIVNDZAKQ-UHFFFAOYSA-N
MW258.47 g/mol
LogP2.75
Rot. Bonds6

About 2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)methyl]pentane-1-thiol

2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)methyl]pentane-1-thiol (PubChem CID 114086771) has the molecular formula C14H30N2S and a molecular weight of 258.47 g/mol. Its IUPAC name is 2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)methyl]pentane-1-thiol.

Molecular Properties

Compound Name2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)methyl]pentane-1-thiol
PubChem CID114086771
Molecular FormulaC14H30N2S
Molecular Weight258.47 g/mol
Exact Mass258.21
IUPAC Name2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)methyl]pentane-1-thiol
SMILESCCCC(CS)CN1CCCN(C)CC1CC
InChIInChI=1S/C14H30N2S/c1-4-7-13(12-17)10-16-9-6-8-15(3)11-14(16)5-2/h13-14,17H,4-12H2,1-3H3
InChIKeyAAFMDYIVNDZAKQ-UHFFFAOYSA-N
XLogP2.75
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.47
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-2-(propylamino)propanenitrile
CID 114087379
1-cyclopropyl-N-ethyl-2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)ethanamine
CID 114086713
2-(ethylamino)-3-(2-ethyl-4-methyl-1,4-diazepan-1-yl)propanamide
CID 114087505
2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pentane-1-thiol
CID 102887575
2-cyclopropyl-1-(2-ethyl-4-methyl-1,4-diazepan-1-yl)propan-2-amine
CID 114087204
2-[[3-(methoxymethyl)piperidin-1-yl]methyl]pentane-1-thiol
CID 106590062
2-ethyl-4-methyl-1-(piperidin-3-ylmethyl)-1,4-diazepane
CID 114086520
2-ethyl-4-methyl-1-[(2-methylpiperidin-4-yl)methyl]-1,4-diazepane
CID 114087202
ethane;2-ethyl-1-heptan-4-yl-4-methylpiperazine
CID 143280877
4-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)methyl]-4-methyloxolan-3-amine
CID 114087166
2,6-diethyl-1,4-dimethylpiperazine
CID 21389198
ethyl 2-[2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)ethoxy]acetate
CID 114087313

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)methyl]pentane-1-thiol?
The IUPAC name of 2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)methyl]pentane-1-thiol (CID 114086771) is 2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)methyl]pentane-1-thiol.
What is the SMILES notation for 2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)methyl]pentane-1-thiol?
The canonical SMILES for 2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)methyl]pentane-1-thiol is CCCC(CS)CN1CCCN(C)CC1CC.
What is the InChIKey of 2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)methyl]pentane-1-thiol?
The InChIKey is AAFMDYIVNDZAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2S/c1-4-7-13(12-17)10-16-9-6-8-15(3)11-14(16)5-2/h13-14,17H,4-12H2,1-3H3.
What are the key properties of 2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)methyl]pentane-1-thiol?
2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)methyl]pentane-1-thiol has a molecular weight of 258.47 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)methyl]pentane-1-thiol is sourced from PubChem (CID 114086771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).