1-[4-(2-methylpropyl)thian-4-yl]piperazine

C13H26N2S — CID 59639414

IUPAC1-[4-(2-methylpropyl)thian-4-yl]piperazine
SMILESCC(C)CC1(N2CCNCC2)CCSCC1
InChIInChI=1S/C13H26N2S/c1-12(2)11-13(3-9-16-10-4-13)15-7-5-14-6-8-15/h12,14H,3-11H2,1-2H3
InChIKeyGGBQQJNAFFUGCI-UHFFFAOYSA-N
MW242.43 g/mol
LogP2.20
Rot. Bonds3

About 1-[4-(2-methylpropyl)thian-4-yl]piperazine

1-[4-(2-methylpropyl)thian-4-yl]piperazine (PubChem CID 59639414) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is 1-[4-(2-methylpropyl)thian-4-yl]piperazine.

Molecular Properties

Compound Name1-[4-(2-methylpropyl)thian-4-yl]piperazine
PubChem CID59639414
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC Name1-[4-(2-methylpropyl)thian-4-yl]piperazine
SMILESCC(C)CC1(N2CCNCC2)CCSCC1
InChIInChI=1S/C13H26N2S/c1-12(2)11-13(3-9-16-10-4-13)15-7-5-14-6-8-15/h12,14H,3-11H2,1-2H3
InChIKeyGGBQQJNAFFUGCI-UHFFFAOYSA-N
XLogP2.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylpropyl)thian-4-yl]piperazine?
The IUPAC name of 1-[4-(2-methylpropyl)thian-4-yl]piperazine (CID 59639414) is 1-[4-(2-methylpropyl)thian-4-yl]piperazine.
What is the SMILES notation for 1-[4-(2-methylpropyl)thian-4-yl]piperazine?
The canonical SMILES for 1-[4-(2-methylpropyl)thian-4-yl]piperazine is CC(C)CC1(N2CCNCC2)CCSCC1.
What is the InChIKey of 1-[4-(2-methylpropyl)thian-4-yl]piperazine?
The InChIKey is GGBQQJNAFFUGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S/c1-12(2)11-13(3-9-16-10-4-13)15-7-5-14-6-8-15/h12,14H,3-11H2,1-2H3.
What are the key properties of 1-[4-(2-methylpropyl)thian-4-yl]piperazine?
1-[4-(2-methylpropyl)thian-4-yl]piperazine has a molecular weight of 242.43 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylpropyl)thian-4-yl]piperazine is sourced from PubChem (CID 59639414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).