3-butan-2-yl-1-[(5-methylthiophen-2-yl)methyl]piperazine

C14H24N2S — CID 64952957

IUPAC3-butan-2-yl-1-[(5-methylthiophen-2-yl)methyl]piperazine
SMILESCCC(C)C1CN(Cc2ccc(C)s2)CCN1
InChIInChI=1S/C14H24N2S/c1-4-11(2)14-10-16(8-7-15-14)9-13-6-5-12(3)17-13/h5-6,11,14-15H,4,7-10H2,1-3H3
InChIKeyRCQRFFHENBXPNO-UHFFFAOYSA-N
MW252.43 g/mol
LogP2.88
Rot. Bonds4

About 3-butan-2-yl-1-[(5-methylthiophen-2-yl)methyl]piperazine

3-butan-2-yl-1-[(5-methylthiophen-2-yl)methyl]piperazine (PubChem CID 64952957) has the molecular formula C14H24N2S and a molecular weight of 252.43 g/mol. Its IUPAC name is 3-butan-2-yl-1-[(5-methylthiophen-2-yl)methyl]piperazine.

Molecular Properties

Compound Name3-butan-2-yl-1-[(5-methylthiophen-2-yl)methyl]piperazine
PubChem CID64952957
Molecular FormulaC14H24N2S
Molecular Weight252.43 g/mol
Exact Mass252.17
IUPAC Name3-butan-2-yl-1-[(5-methylthiophen-2-yl)methyl]piperazine
SMILESCCC(C)C1CN(Cc2ccc(C)s2)CCN1
InChIInChI=1S/C14H24N2S/c1-4-11(2)14-10-16(8-7-15-14)9-13-6-5-12(3)17-13/h5-6,11,14-15H,4,7-10H2,1-3H3
InChIKeyRCQRFFHENBXPNO-UHFFFAOYSA-N
XLogP2.88
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-[(5-methylthiophen-2-yl)methyl]piperazine?
The IUPAC name of 3-butan-2-yl-1-[(5-methylthiophen-2-yl)methyl]piperazine (CID 64952957) is 3-butan-2-yl-1-[(5-methylthiophen-2-yl)methyl]piperazine.
What is the SMILES notation for 3-butan-2-yl-1-[(5-methylthiophen-2-yl)methyl]piperazine?
The canonical SMILES for 3-butan-2-yl-1-[(5-methylthiophen-2-yl)methyl]piperazine is CCC(C)C1CN(Cc2ccc(C)s2)CCN1.
What is the InChIKey of 3-butan-2-yl-1-[(5-methylthiophen-2-yl)methyl]piperazine?
The InChIKey is RCQRFFHENBXPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2S/c1-4-11(2)14-10-16(8-7-15-14)9-13-6-5-12(3)17-13/h5-6,11,14-15H,4,7-10H2,1-3H3.
What are the key properties of 3-butan-2-yl-1-[(5-methylthiophen-2-yl)methyl]piperazine?
3-butan-2-yl-1-[(5-methylthiophen-2-yl)methyl]piperazine has a molecular weight of 252.43 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-[(5-methylthiophen-2-yl)methyl]piperazine is sourced from PubChem (CID 64952957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).