1-propyl-4-(9-sulfanylnonyl)piperazine-2,5-dione

C16H30N2O2S — CID 105344649

IUPAC1-propyl-4-(9-sulfanylnonyl)piperazine-2,5-dione
SMILESCCCN1CC(=O)N(CCCCCCCCCS)CC1=O
InChIInChI=1S/C16H30N2O2S/c1-2-10-17-13-16(20)18(14-15(17)19)11-8-6-4-3-5-7-9-12-21/h21H,2-14H2,1H3
InChIKeyVWMDQVLIMLUMDH-UHFFFAOYSA-N
MW314.50 g/mol
LogP2.73
Rot. Bonds11

About 1-propyl-4-(9-sulfanylnonyl)piperazine-2,5-dione

1-propyl-4-(9-sulfanylnonyl)piperazine-2,5-dione (PubChem CID 105344649) has the molecular formula C16H30N2O2S and a molecular weight of 314.50 g/mol. Its IUPAC name is 1-propyl-4-(9-sulfanylnonyl)piperazine-2,5-dione.

Molecular Properties

Compound Name1-propyl-4-(9-sulfanylnonyl)piperazine-2,5-dione
PubChem CID105344649
Molecular FormulaC16H30N2O2S
Molecular Weight314.50 g/mol
Exact Mass314.20
IUPAC Name1-propyl-4-(9-sulfanylnonyl)piperazine-2,5-dione
SMILESCCCN1CC(=O)N(CCCCCCCCCS)CC1=O
InChIInChI=1S/C16H30N2O2S/c1-2-10-17-13-16(20)18(14-15(17)19)11-8-6-4-3-5-7-9-12-21/h21H,2-14H2,1H3
InChIKeyVWMDQVLIMLUMDH-UHFFFAOYSA-N
XLogP2.73
TPSA40.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-(9-sulfanylnonyl)piperazine-2,5-dione
CID 105344647
1-(9-bromononyl)-4-propylpiperazine-2,5-dione
CID 105343167
1,4-dibutylpiperazine-2,5-dione
CID 19902955
1-[3-(ethylamino)propyl]-4-propylpiperazine-2,5-dione
CID 79936044
5-(2,5-dioxo-4-propylpiperazin-1-yl)pentanehydrazide
CID 79942052
1-(5-chloropentyl)-4-ethylpiperazine-2,5-dione
CID 79937288
1-ethyl-4-(9-sulfanylnonyl)piperazine-2,3-dione
CID 105344534
1-propyl-4-[5-(propylamino)hexyl]piperazine-2,5-dione
CID 79937270
1-(2-oxopentyl)-4-propylpiperazine-2,5-dione
CID 79941384
1-heptyl-3-methylimidazolidine-2,4-dione
CID 67719107
methyl 2-(2,5-dioxo-4-propylpiperazin-1-yl)acetate
CID 79936130
1-(3,3-dimethyl-2-oxobutyl)-4-propylpiperazine-2,5-dione
CID 79942486

Frequently Asked Questions

What is the IUPAC name of 1-propyl-4-(9-sulfanylnonyl)piperazine-2,5-dione?
The IUPAC name of 1-propyl-4-(9-sulfanylnonyl)piperazine-2,5-dione (CID 105344649) is 1-propyl-4-(9-sulfanylnonyl)piperazine-2,5-dione.
What is the SMILES notation for 1-propyl-4-(9-sulfanylnonyl)piperazine-2,5-dione?
The canonical SMILES for 1-propyl-4-(9-sulfanylnonyl)piperazine-2,5-dione is CCCN1CC(=O)N(CCCCCCCCCS)CC1=O.
What is the InChIKey of 1-propyl-4-(9-sulfanylnonyl)piperazine-2,5-dione?
The InChIKey is VWMDQVLIMLUMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2S/c1-2-10-17-13-16(20)18(14-15(17)19)11-8-6-4-3-5-7-9-12-21/h21H,2-14H2,1H3.
What are the key properties of 1-propyl-4-(9-sulfanylnonyl)piperazine-2,5-dione?
1-propyl-4-(9-sulfanylnonyl)piperazine-2,5-dione has a molecular weight of 314.50 g/mol, XLogP of 2.73, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4-(9-sulfanylnonyl)piperazine-2,5-dione is sourced from PubChem (CID 105344649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).