3-(4-acetylpiperazin-1-yl)-N-(3-amino-3-sulfanylidenepropyl)-N-methylpropanamide

C13H24N4O2S — CID 43290387

IUPAC3-(4-acetylpiperazin-1-yl)-N-(3-amino-3-sulfanylidenepropyl)-N-methylpropanamide
SMILESCC(=O)N1CCN(CCC(=O)N(C)CCC(N)=S)CC1
InChIInChI=1S/C13H24N4O2S/c1-11(18)17-9-7-16(8-10-17)6-4-13(19)15(2)5-3-12(14)20/h3-10H2,1-2H3,(H2,14,20)
InChIKeyQPZQRJMMUKNWSS-UHFFFAOYSA-N
MW300.43 g/mol
LogP-0.32
Rot. Bonds6

About 3-(4-acetylpiperazin-1-yl)-N-(3-amino-3-sulfanylidenepropyl)-N-methylpropanamide

3-(4-acetylpiperazin-1-yl)-N-(3-amino-3-sulfanylidenepropyl)-N-methylpropanamide (PubChem CID 43290387) has the molecular formula C13H24N4O2S and a molecular weight of 300.43 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-yl)-N-(3-amino-3-sulfanylidenepropyl)-N-methylpropanamide.

Molecular Properties

Compound Name3-(4-acetylpiperazin-1-yl)-N-(3-amino-3-sulfanylidenepropyl)-N-methylpropanamide
PubChem CID43290387
Molecular FormulaC13H24N4O2S
Molecular Weight300.43 g/mol
Exact Mass300.16
IUPAC Name3-(4-acetylpiperazin-1-yl)-N-(3-amino-3-sulfanylidenepropyl)-N-methylpropanamide
SMILESCC(=O)N1CCN(CCC(=O)N(C)CCC(N)=S)CC1
InChIInChI=1S/C13H24N4O2S/c1-11(18)17-9-7-16(8-10-17)6-4-13(19)15(2)5-3-12(14)20/h3-10H2,1-2H3,(H2,14,20)
InChIKeyQPZQRJMMUKNWSS-UHFFFAOYSA-N
XLogP-0.32
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(4-acetylpiperazin-1-yl)-N-(3-amino-3-sulfanylidenepropyl)-N-methylpropanamide?
The IUPAC name of 3-(4-acetylpiperazin-1-yl)-N-(3-amino-3-sulfanylidenepropyl)-N-methylpropanamide (CID 43290387) is 3-(4-acetylpiperazin-1-yl)-N-(3-amino-3-sulfanylidenepropyl)-N-methylpropanamide.
What is the SMILES notation for 3-(4-acetylpiperazin-1-yl)-N-(3-amino-3-sulfanylidenepropyl)-N-methylpropanamide?
The canonical SMILES for 3-(4-acetylpiperazin-1-yl)-N-(3-amino-3-sulfanylidenepropyl)-N-methylpropanamide is CC(=O)N1CCN(CCC(=O)N(C)CCC(N)=S)CC1.
What is the InChIKey of 3-(4-acetylpiperazin-1-yl)-N-(3-amino-3-sulfanylidenepropyl)-N-methylpropanamide?
The InChIKey is QPZQRJMMUKNWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S/c1-11(18)17-9-7-16(8-10-17)6-4-13(19)15(2)5-3-12(14)20/h3-10H2,1-2H3,(H2,14,20).
What are the key properties of 3-(4-acetylpiperazin-1-yl)-N-(3-amino-3-sulfanylidenepropyl)-N-methylpropanamide?
3-(4-acetylpiperazin-1-yl)-N-(3-amino-3-sulfanylidenepropyl)-N-methylpropanamide has a molecular weight of 300.43 g/mol, XLogP of -0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylpiperazin-1-yl)-N-(3-amino-3-sulfanylidenepropyl)-N-methylpropanamide is sourced from PubChem (CID 43290387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).