2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]butanethioamide

C15H31N5S — CID 82888621

IUPAC2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(CCN2CCN(C)CC2)CC1
InChIInChI=1S/C15H31N5S/c1-3-14(15(16)21)20-12-10-19(11-13-20)9-8-18-6-4-17(2)5-7-18/h14H,3-13H2,1-2H3,(H2,16,21)
InChIKeyCHNULXPVXXYWJH-UHFFFAOYSA-N
MW313.52 g/mol
LogP-0.08
Rot. Bonds6

About 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]butanethioamide

2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]butanethioamide (PubChem CID 82888621) has the molecular formula C15H31N5S and a molecular weight of 313.52 g/mol. Its IUPAC name is 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]butanethioamide.

Molecular Properties

Compound Name2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]butanethioamide
PubChem CID82888621
Molecular FormulaC15H31N5S
Molecular Weight313.52 g/mol
Exact Mass313.23
IUPAC Name2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(CCN2CCN(C)CC2)CC1
InChIInChI=1S/C15H31N5S/c1-3-14(15(16)21)20-12-10-19(11-13-20)9-8-18-6-4-17(2)5-7-18/h14H,3-13H2,1-2H3,(H2,16,21)
InChIKeyCHNULXPVXXYWJH-UHFFFAOYSA-N
XLogP-0.08
TPSA38.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.52
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]butanethioamide?
The IUPAC name of 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]butanethioamide (CID 82888621) is 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]butanethioamide.
What is the SMILES notation for 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]butanethioamide?
The canonical SMILES for 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]butanethioamide is CCC(C(N)=S)N1CCN(CCN2CCN(C)CC2)CC1.
What is the InChIKey of 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]butanethioamide?
The InChIKey is CHNULXPVXXYWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N5S/c1-3-14(15(16)21)20-12-10-19(11-13-20)9-8-18-6-4-17(2)5-7-18/h14H,3-13H2,1-2H3,(H2,16,21).
What are the key properties of 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]butanethioamide?
2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]butanethioamide has a molecular weight of 313.52 g/mol, XLogP of -0.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]butanethioamide is sourced from PubChem (CID 82888621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).