2-methyl-3-(3,4,5-trimethylpiperazin-1-yl)propane-1-thiol

C11H24N2S — CID 114541048

IUPAC2-methyl-3-(3,4,5-trimethylpiperazin-1-yl)propane-1-thiol
SMILESCC(CS)CN1CC(C)N(C)C(C)C1
InChIInChI=1S/C11H24N2S/c1-9(8-14)5-13-6-10(2)12(4)11(3)7-13/h9-11,14H,5-8H2,1-4H3
InChIKeyDRFJFRVDTMLYSM-UHFFFAOYSA-N
MW216.39 g/mol
LogP1.58
Rot. Bonds3

About 2-methyl-3-(3,4,5-trimethylpiperazin-1-yl)propane-1-thiol

2-methyl-3-(3,4,5-trimethylpiperazin-1-yl)propane-1-thiol (PubChem CID 114541048) has the molecular formula C11H24N2S and a molecular weight of 216.39 g/mol. Its IUPAC name is 2-methyl-3-(3,4,5-trimethylpiperazin-1-yl)propane-1-thiol.

Molecular Properties

Compound Name2-methyl-3-(3,4,5-trimethylpiperazin-1-yl)propane-1-thiol
PubChem CID114541048
Molecular FormulaC11H24N2S
Molecular Weight216.39 g/mol
Exact Mass216.17
IUPAC Name2-methyl-3-(3,4,5-trimethylpiperazin-1-yl)propane-1-thiol
SMILESCC(CS)CN1CC(C)N(C)C(C)C1
InChIInChI=1S/C11H24N2S/c1-9(8-14)5-13-6-10(2)12(4)11(3)7-13/h9-11,14H,5-8H2,1-4H3
InChIKeyDRFJFRVDTMLYSM-UHFFFAOYSA-N
XLogP1.58
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.39
LogP ≤ 51.58
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

(2S,6S)-1,2,6-trimethyl-4-(2-methylpropyl)piperazine
CID 171515774
2-[(3,4,5-trimethylpiperazin-1-yl)methyl]butane-1-thiol
CID 114541064
N-ethyl-1-(3,4,5-trimethylpiperazin-1-yl)propan-2-amine
CID 114537771
5-methyl-1-(2-methyl-3-sulfanylpropyl)piperidin-3-ol
CID 130941612
2-methyl-N-propyl-3-(3,4,5-trimethylpiperazin-1-yl)propan-1-amine
CID 114538952
(2S,6R)-4-ethyl-1,2,6-trimethylpiperazine
CID 138484607
1-fluoro-3-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]propan-2-ol
CID 130993658
1-cyclopropyl-2-(3,4,5-trimethylpiperazin-1-yl)ethanol
CID 114539152
N'-hydroxy-2-methyl-3-(3,4,5-trimethylpiperazin-1-yl)propanimidamide
CID 104937389
2-chloro-3-(3,4,5-trimethylpiperazin-1-yl)propanoic acid
CID 114540635
N-methyl-1-(3,4,5-trimethylpiperazin-1-yl)pentan-2-amine
CID 114537886
1-(3,4,5-trimethylpiperazin-1-yl)hexan-2-amine
CID 114547111

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3,4,5-trimethylpiperazin-1-yl)propane-1-thiol?
The IUPAC name of 2-methyl-3-(3,4,5-trimethylpiperazin-1-yl)propane-1-thiol (CID 114541048) is 2-methyl-3-(3,4,5-trimethylpiperazin-1-yl)propane-1-thiol.
What is the SMILES notation for 2-methyl-3-(3,4,5-trimethylpiperazin-1-yl)propane-1-thiol?
The canonical SMILES for 2-methyl-3-(3,4,5-trimethylpiperazin-1-yl)propane-1-thiol is CC(CS)CN1CC(C)N(C)C(C)C1.
What is the InChIKey of 2-methyl-3-(3,4,5-trimethylpiperazin-1-yl)propane-1-thiol?
The InChIKey is DRFJFRVDTMLYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2S/c1-9(8-14)5-13-6-10(2)12(4)11(3)7-13/h9-11,14H,5-8H2,1-4H3.
What are the key properties of 2-methyl-3-(3,4,5-trimethylpiperazin-1-yl)propane-1-thiol?
2-methyl-3-(3,4,5-trimethylpiperazin-1-yl)propane-1-thiol has a molecular weight of 216.39 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3,4,5-trimethylpiperazin-1-yl)propane-1-thiol is sourced from PubChem (CID 114541048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).