2-[(3,4,5-trimethylpiperazin-1-yl)methyl]butane-1-thiol

C12H26N2S — CID 114541064

IUPAC2-[(3,4,5-trimethylpiperazin-1-yl)methyl]butane-1-thiol
SMILESCCC(CS)CN1CC(C)N(C)C(C)C1
InChIInChI=1S/C12H26N2S/c1-5-12(9-15)8-14-6-10(2)13(4)11(3)7-14/h10-12,15H,5-9H2,1-4H3
InChIKeyWCHWNHVZTNDZMS-UHFFFAOYSA-N
MW230.42 g/mol
LogP1.97
Rot. Bonds4

About 2-[(3,4,5-trimethylpiperazin-1-yl)methyl]butane-1-thiol

2-[(3,4,5-trimethylpiperazin-1-yl)methyl]butane-1-thiol (PubChem CID 114541064) has the molecular formula C12H26N2S and a molecular weight of 230.42 g/mol. Its IUPAC name is 2-[(3,4,5-trimethylpiperazin-1-yl)methyl]butane-1-thiol.

Molecular Properties

Compound Name2-[(3,4,5-trimethylpiperazin-1-yl)methyl]butane-1-thiol
PubChem CID114541064
Molecular FormulaC12H26N2S
Molecular Weight230.42 g/mol
Exact Mass230.18
IUPAC Name2-[(3,4,5-trimethylpiperazin-1-yl)methyl]butane-1-thiol
SMILESCCC(CS)CN1CC(C)N(C)C(C)C1
InChIInChI=1S/C12H26N2S/c1-5-12(9-15)8-14-6-10(2)13(4)11(3)7-14/h10-12,15H,5-9H2,1-4H3
InChIKeyWCHWNHVZTNDZMS-UHFFFAOYSA-N
XLogP1.97
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 51.97
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

2-methyl-3-(3,4,5-trimethylpiperazin-1-yl)propane-1-thiol
CID 114541048
(2S,6S)-1,2,6-trimethyl-4-(2-methylpropyl)piperazine
CID 171515774
4-methyl-1-[2-(sulfanylmethyl)butyl]piperidin-3-ol
CID 102969155
(2S,6R)-4-ethyl-1,2,6-trimethylpiperazine
CID 138484607
4,4-dimethyl-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]pentan-1-amine
CID 107473681
1-(2-ethylpentyl)-3-methylazetidine
CID 170275965
N-ethyl-1-(3,4,5-trimethylpiperazin-1-yl)propan-2-amine
CID 114537771
2-[(3,4-dimethylpiperazin-1-yl)methyl]butan-1-amine
CID 65233149
4-butyl-1,2,6-trimethylpiperazine
CID 126991132
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
1-fluoro-3-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]propan-2-ol
CID 130993658

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4,5-trimethylpiperazin-1-yl)methyl]butane-1-thiol?
The IUPAC name of 2-[(3,4,5-trimethylpiperazin-1-yl)methyl]butane-1-thiol (CID 114541064) is 2-[(3,4,5-trimethylpiperazin-1-yl)methyl]butane-1-thiol.
What is the SMILES notation for 2-[(3,4,5-trimethylpiperazin-1-yl)methyl]butane-1-thiol?
The canonical SMILES for 2-[(3,4,5-trimethylpiperazin-1-yl)methyl]butane-1-thiol is CCC(CS)CN1CC(C)N(C)C(C)C1.
What is the InChIKey of 2-[(3,4,5-trimethylpiperazin-1-yl)methyl]butane-1-thiol?
The InChIKey is WCHWNHVZTNDZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2S/c1-5-12(9-15)8-14-6-10(2)13(4)11(3)7-14/h10-12,15H,5-9H2,1-4H3.
What are the key properties of 2-[(3,4,5-trimethylpiperazin-1-yl)methyl]butane-1-thiol?
2-[(3,4,5-trimethylpiperazin-1-yl)methyl]butane-1-thiol has a molecular weight of 230.42 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4,5-trimethylpiperazin-1-yl)methyl]butane-1-thiol is sourced from PubChem (CID 114541064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).