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

C11H22N4OS — CID 63336433

IUPAC3-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-ethylpropanamide
SMILESCCNC(=O)CCN1CCN(CC(N)=S)CC1
InChIInChI=1S/C11H22N4OS/c1-2-13-11(16)3-4-14-5-7-15(8-6-14)9-10(12)17/h2-9H2,1H3,(H2,12,17)(H,13,16)
InChIKeyLEXDBUMRDQRZOD-UHFFFAOYSA-N
MW258.39 g/mol
LogP-0.58
Rot. Bonds6

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

3-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-ethylpropanamide (PubChem CID 63336433) has the molecular formula C11H22N4OS and a molecular weight of 258.39 g/mol. Its IUPAC name is 3-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-ethylpropanamide.

Molecular Properties

Compound Name3-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-ethylpropanamide
PubChem CID63336433
Molecular FormulaC11H22N4OS
Molecular Weight258.39 g/mol
Exact Mass258.15
IUPAC Name3-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-ethylpropanamide
SMILESCCNC(=O)CCN1CCN(CC(N)=S)CC1
InChIInChI=1S/C11H22N4OS/c1-2-13-11(16)3-4-14-5-7-15(8-6-14)9-10(12)17/h2-9H2,1H3,(H2,12,17)(H,13,16)
InChIKeyLEXDBUMRDQRZOD-UHFFFAOYSA-N
XLogP-0.58
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 5-0.58
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

3-[4-(2-aminoethyl)piperazin-1-yl]-N-ethylpropanamide
CID 62325479
3-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]propanamide
CID 63336166
2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-propylacetamide
CID 63336689
N-ethyl-3-piperidin-1-ylpropanamide;oxalic acid
CID 122170238
2-(4-acetylpiperazin-1-yl)ethanethioamide
CID 24705741
3-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-N-ethylpropanamide
CID 55061438
3-(1,4-diazepan-1-yl)-N-ethylpropanamide
CID 62324150
4-(2-amino-2-sulfanylideneethyl)-N,N-diethylpiperazine-1-carboxamide
CID 79161963
N-ethyl-2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]acetamide
CID 86923511
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-ethylpropanamide
CID 112726882
2-[4-(2-methylpropanoyl)piperazin-1-yl]ethanethioamide
CID 63336234
3-(4-methylpiperazin-1-yl)-N-propylpropanamide
CID 109011333

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-ethylpropanamide?
The IUPAC name of 3-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-ethylpropanamide (CID 63336433) is 3-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-ethylpropanamide.
What is the SMILES notation for 3-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-ethylpropanamide?
The canonical SMILES for 3-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-ethylpropanamide is CCNC(=O)CCN1CCN(CC(N)=S)CC1.
What is the InChIKey of 3-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-ethylpropanamide?
The InChIKey is LEXDBUMRDQRZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4OS/c1-2-13-11(16)3-4-14-5-7-15(8-6-14)9-10(12)17/h2-9H2,1H3,(H2,12,17)(H,13,16).
What are the key properties of 3-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-ethylpropanamide?
3-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-ethylpropanamide has a molecular weight of 258.39 g/mol, XLogP of -0.58, 6 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]-N-ethylpropanamide is sourced from PubChem (CID 63336433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).