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

C14H28N2S — CID 59639471

IUPAC1-methyl-4-[4-(2-methylpropyl)thian-4-yl]piperazine
SMILESCC(C)CC1(N2CCN(C)CC2)CCSCC1
InChIInChI=1S/C14H28N2S/c1-13(2)12-14(4-10-17-11-5-14)16-8-6-15(3)7-9-16/h13H,4-12H2,1-3H3
InChIKeyPILQTLPPSQCBEK-UHFFFAOYSA-N
MW256.46 g/mol
LogP2.55
Rot. Bonds3

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

1-methyl-4-[4-(2-methylpropyl)thian-4-yl]piperazine (PubChem CID 59639471) has the molecular formula C14H28N2S and a molecular weight of 256.46 g/mol. Its IUPAC name is 1-methyl-4-[4-(2-methylpropyl)thian-4-yl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[4-(2-methylpropyl)thian-4-yl]piperazine
PubChem CID59639471
Molecular FormulaC14H28N2S
Molecular Weight256.46 g/mol
Exact Mass256.20
IUPAC Name1-methyl-4-[4-(2-methylpropyl)thian-4-yl]piperazine
SMILESCC(C)CC1(N2CCN(C)CC2)CCSCC1
InChIInChI=1S/C14H28N2S/c1-13(2)12-14(4-10-17-11-5-14)16-8-6-15(3)7-9-16/h13H,4-12H2,1-3H3
InChIKeyPILQTLPPSQCBEK-UHFFFAOYSA-N
XLogP2.55
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.46
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(2-methylpropyl)thian-4-yl]piperazine?
The IUPAC name of 1-methyl-4-[4-(2-methylpropyl)thian-4-yl]piperazine (CID 59639471) is 1-methyl-4-[4-(2-methylpropyl)thian-4-yl]piperazine.
What is the SMILES notation for 1-methyl-4-[4-(2-methylpropyl)thian-4-yl]piperazine?
The canonical SMILES for 1-methyl-4-[4-(2-methylpropyl)thian-4-yl]piperazine is CC(C)CC1(N2CCN(C)CC2)CCSCC1.
What is the InChIKey of 1-methyl-4-[4-(2-methylpropyl)thian-4-yl]piperazine?
The InChIKey is PILQTLPPSQCBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2S/c1-13(2)12-14(4-10-17-11-5-14)16-8-6-15(3)7-9-16/h13H,4-12H2,1-3H3.
What are the key properties of 1-methyl-4-[4-(2-methylpropyl)thian-4-yl]piperazine?
1-methyl-4-[4-(2-methylpropyl)thian-4-yl]piperazine has a molecular weight of 256.46 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(2-methylpropyl)thian-4-yl]piperazine is sourced from PubChem (CID 59639471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).