7-(4-methylpiperazin-1-yl)heptane-1-thiol

C12H26N2S — CID 144712055

IUPAC7-(4-methylpiperazin-1-yl)heptane-1-thiol
SMILESCN1CCN(CCCCCCCS)CC1
InChIInChI=1S/C12H26N2S/c1-13-8-10-14(11-9-13)7-5-3-2-4-6-12-15/h15H,2-12H2,1H3
InChIKeyLLXVFIJNTGPYKX-UHFFFAOYSA-N
MW230.42 g/mol
LogP2.11
Rot. Bonds7

About 7-(4-methylpiperazin-1-yl)heptane-1-thiol

7-(4-methylpiperazin-1-yl)heptane-1-thiol (PubChem CID 144712055) has the molecular formula C12H26N2S and a molecular weight of 230.42 g/mol. Its IUPAC name is 7-(4-methylpiperazin-1-yl)heptane-1-thiol.

Molecular Properties

Compound Name7-(4-methylpiperazin-1-yl)heptane-1-thiol
PubChem CID144712055
Molecular FormulaC12H26N2S
Molecular Weight230.42 g/mol
Exact Mass230.18
IUPAC Name7-(4-methylpiperazin-1-yl)heptane-1-thiol
SMILESCN1CCN(CCCCCCCS)CC1
InChIInChI=1S/C12H26N2S/c1-13-8-10-14(11-9-13)7-5-3-2-4-6-12-15/h15H,2-12H2,1H3
InChIKeyLLXVFIJNTGPYKX-UHFFFAOYSA-N
XLogP2.11
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(9-bromononyl)-4-methylpiperazine
CID 105343553
10-(4-methylpiperazin-1-yl)decan-1-ol;12-(4-methylpiperazin-1-yl)dodecan-1-ol
CID 22218533
1-methyl-4-(4-piperidin-1-ylbutyl)piperazine
CID 54547768
acetylene;1-methyl-4-octylpiperazine
CID 144712197
ethane;1-methyl-4-pentylpiperazine
CID 145099418
5-(4-propan-2-ylpiperidin-1-yl)pentane-1-thiol
CID 103504387
1,4,7-trimethyl-10-[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)ethyl]-1,4,7,10-tetrazacyclododecane
CID 21130153
1-(4-chlorobutyl)-4-methylpiperazine;dihydrochloride
CID 18413139
4-(4-methylpiperazin-1-yl)butan-1-amine;hydrochloride
CID 174573387
N,N-dimethyl-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 13330581
8-(4-methylpiperazin-1-yl)octyl thiohypoiodite
CID 144712086
ethane;N-methyl-5-(4-methylpiperazin-1-yl)pentan-1-amine
CID 165116575

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylpiperazin-1-yl)heptane-1-thiol?
The IUPAC name of 7-(4-methylpiperazin-1-yl)heptane-1-thiol (CID 144712055) is 7-(4-methylpiperazin-1-yl)heptane-1-thiol.
What is the SMILES notation for 7-(4-methylpiperazin-1-yl)heptane-1-thiol?
The canonical SMILES for 7-(4-methylpiperazin-1-yl)heptane-1-thiol is CN1CCN(CCCCCCCS)CC1.
What is the InChIKey of 7-(4-methylpiperazin-1-yl)heptane-1-thiol?
The InChIKey is LLXVFIJNTGPYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2S/c1-13-8-10-14(11-9-13)7-5-3-2-4-6-12-15/h15H,2-12H2,1H3.
What are the key properties of 7-(4-methylpiperazin-1-yl)heptane-1-thiol?
7-(4-methylpiperazin-1-yl)heptane-1-thiol has a molecular weight of 230.42 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylpiperazin-1-yl)heptane-1-thiol is sourced from PubChem (CID 144712055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).