3-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]propanamide

C9H18N4OS — CID 63336166

IUPAC3-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]propanamide
SMILESNC(=O)CCN1CCN(CC(N)=S)CC1
InChIInChI=1S/C9H18N4OS/c10-8(14)1-2-12-3-5-13(6-4-12)7-9(11)15/h1-7H2,(H2,10,14)(H2,11,15)
InChIKeyXORUEEWYZPGEEV-UHFFFAOYSA-N
MW230.34 g/mol
LogP-1.23
Rot. Bonds5

About 3-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]propanamide

3-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]propanamide (PubChem CID 63336166) has the molecular formula C9H18N4OS and a molecular weight of 230.34 g/mol. Its IUPAC name is 3-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound Name3-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]propanamide
PubChem CID63336166
Molecular FormulaC9H18N4OS
Molecular Weight230.34 g/mol
Exact Mass230.12
IUPAC Name3-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]propanamide
SMILESNC(=O)CCN1CCN(CC(N)=S)CC1
InChIInChI=1S/C9H18N4OS/c10-8(14)1-2-12-3-5-13(6-4-12)7-9(11)15/h1-7H2,(H2,10,14)(H2,11,15)
InChIKeyXORUEEWYZPGEEV-UHFFFAOYSA-N
XLogP-1.23
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 5-1.23
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 3-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]propanamide?
The IUPAC name of 3-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]propanamide (CID 63336166) is 3-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]propanamide.
What is the SMILES notation for 3-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]propanamide?
The canonical SMILES for 3-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]propanamide is NC(=O)CCN1CCN(CC(N)=S)CC1.
What is the InChIKey of 3-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]propanamide?
The InChIKey is XORUEEWYZPGEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4OS/c10-8(14)1-2-12-3-5-13(6-4-12)7-9(11)15/h1-7H2,(H2,10,14)(H2,11,15).
What are the key properties of 3-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]propanamide?
3-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]propanamide has a molecular weight of 230.34 g/mol, XLogP of -1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 63336166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).