2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]butanamide

C12H24N4OS — CID 63341754

IUPAC2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]butanamide
SMILESCCC(C(N)=O)N1CCN(C(CC)C(N)=S)CC1
InChIInChI=1S/C12H24N4OS/c1-3-9(11(13)17)15-5-7-16(8-6-15)10(4-2)12(14)18/h9-10H,3-8H2,1-2H3,(H2,13,17)(H2,14,18)
InChIKeyGXPVBTVYDZXXPI-UHFFFAOYSA-N
MW272.42 g/mol
LogP-0.07
Rot. Bonds6

About 2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]butanamide

2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]butanamide (PubChem CID 63341754) has the molecular formula C12H24N4OS and a molecular weight of 272.42 g/mol. Its IUPAC name is 2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]butanamide.

Molecular Properties

Compound Name2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]butanamide
PubChem CID63341754
Molecular FormulaC12H24N4OS
Molecular Weight272.42 g/mol
Exact Mass272.17
IUPAC Name2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]butanamide
SMILESCCC(C(N)=O)N1CCN(C(CC)C(N)=S)CC1
InChIInChI=1S/C12H24N4OS/c1-3-9(11(13)17)15-5-7-16(8-6-15)10(4-2)12(14)18/h9-10H,3-8H2,1-2H3,(H2,13,17)(H2,14,18)
InChIKeyGXPVBTVYDZXXPI-UHFFFAOYSA-N
XLogP-0.07
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
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 2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]butanamide?
The IUPAC name of 2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]butanamide (CID 63341754) is 2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]butanamide.
What is the SMILES notation for 2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]butanamide?
The canonical SMILES for 2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]butanamide is CCC(C(N)=O)N1CCN(C(CC)C(N)=S)CC1.
What is the InChIKey of 2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]butanamide?
The InChIKey is GXPVBTVYDZXXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4OS/c1-3-9(11(13)17)15-5-7-16(8-6-15)10(4-2)12(14)18/h9-10H,3-8H2,1-2H3,(H2,13,17)(H2,14,18).
What are the key properties of 2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]butanamide?
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]butanamide has a molecular weight of 272.42 g/mol, XLogP of -0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]butanamide is sourced from PubChem (CID 63341754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).