2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-propan-2-ylpropanamide

C12H24N4OS — CID 63336297

IUPAC2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)N1CCN(CC(N)=S)CC1
InChIInChI=1S/C12H24N4OS/c1-9(2)14-12(17)10(3)16-6-4-15(5-7-16)8-11(13)18/h9-10H,4-8H2,1-3H3,(H2,13,18)(H,14,17)
InChIKeyBWDHWOKJMGVCTK-UHFFFAOYSA-N
MW272.42 g/mol
LogP-0.20
Rot. Bonds5

About 2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-propan-2-ylpropanamide

2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-propan-2-ylpropanamide (PubChem CID 63336297) has the molecular formula C12H24N4OS and a molecular weight of 272.42 g/mol. Its IUPAC name is 2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-propan-2-ylpropanamide
PubChem CID63336297
Molecular FormulaC12H24N4OS
Molecular Weight272.42 g/mol
Exact Mass272.17
IUPAC Name2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)N1CCN(CC(N)=S)CC1
InChIInChI=1S/C12H24N4OS/c1-9(2)14-12(17)10(3)16-6-4-15(5-7-16)8-11(13)18/h9-10H,4-8H2,1-3H3,(H2,13,18)(H,14,17)
InChIKeyBWDHWOKJMGVCTK-UHFFFAOYSA-N
XLogP-0.20
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-methylpropanamide
CID 63336256
(2R)-2-[4-(2-bromoprop-2-enyl)piperazin-1-yl]-N-propan-2-ylpropanamide
CID 95302580
2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide
CID 78815696
2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-propan-2-ylpropanamide
CID 63310025
2-[4-(cyclopentylmethyl)piperazin-1-yl]-N-propan-2-ylpropanamide
CID 163344457
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-propan-2-ylpropanamide
CID 166605704
2-(4-acetylpiperazin-1-yl)ethanethioamide
CID 24705741
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-methylpropanamide
CID 63626471
2-[4-(2-methylpropanoyl)piperazin-1-yl]ethanethioamide
CID 63336234
2-[4-(1-aminopentan-2-yl)piperazin-1-yl]-N-propan-2-ylpropanamide
CID 63340242
2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide
CID 63336209
N-carbamoyl-2-[4-(cyanomethyl)piperazin-1-yl]propanamide
CID 55201574

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-propan-2-ylpropanamide (CID 63336297) is 2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-propan-2-ylpropanamide is CC(C)NC(=O)C(C)N1CCN(CC(N)=S)CC1.
What is the InChIKey of 2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-propan-2-ylpropanamide?
The InChIKey is BWDHWOKJMGVCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4OS/c1-9(2)14-12(17)10(3)16-6-4-15(5-7-16)8-11(13)18/h9-10H,4-8H2,1-3H3,(H2,13,18)(H,14,17).
What are the key properties of 2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-propan-2-ylpropanamide?
2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-propan-2-ylpropanamide has a molecular weight of 272.42 g/mol, XLogP of -0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 63336297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).