2-[2-[4-[2-(2-aminoethylsulfanyl)ethyl]-2,5-bis(prop-2-enyl)piperazin-1-yl]ethylsulfanyl]ethanamine

C18H36N4S2 — CID 171080470

IUPAC2-[2-[4-[2-(2-aminoethylsulfanyl)ethyl]-2,5-bis(prop-2-enyl)piperazin-1-yl]ethylsulfanyl]ethanamine
SMILESC=CCC1CN(CCSCCN)C(CC=C)CN1CCSCCN
InChIInChI=1S/C18H36N4S2/c1-3-5-17-15-22(10-14-24-12-8-20)18(6-4-2)16-21(17)9-13-23-11-7-19/h3-4,17-18H,1-2,5-16,19-20H2
InChIKeyJWOXBKWNMREINZ-UHFFFAOYSA-N
MW372.65 g/mol
LogP1.88
Rot. Bonds14

About 2-[2-[4-[2-(2-aminoethylsulfanyl)ethyl]-2,5-bis(prop-2-enyl)piperazin-1-yl]ethylsulfanyl]ethanamine

2-[2-[4-[2-(2-aminoethylsulfanyl)ethyl]-2,5-bis(prop-2-enyl)piperazin-1-yl]ethylsulfanyl]ethanamine (PubChem CID 171080470) has the molecular formula C18H36N4S2 and a molecular weight of 372.65 g/mol. Its IUPAC name is 2-[2-[4-[2-(2-aminoethylsulfanyl)ethyl]-2,5-bis(prop-2-enyl)piperazin-1-yl]ethylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[2-[4-[2-(2-aminoethylsulfanyl)ethyl]-2,5-bis(prop-2-enyl)piperazin-1-yl]ethylsulfanyl]ethanamine
PubChem CID171080470
Molecular FormulaC18H36N4S2
Molecular Weight372.65 g/mol
Exact Mass372.24
IUPAC Name2-[2-[4-[2-(2-aminoethylsulfanyl)ethyl]-2,5-bis(prop-2-enyl)piperazin-1-yl]ethylsulfanyl]ethanamine
SMILESC=CCC1CN(CCSCCN)C(CC=C)CN1CCSCCN
InChIInChI=1S/C18H36N4S2/c1-3-5-17-15-22(10-14-24-12-8-20)18(6-4-2)16-21(17)9-13-23-11-7-19/h3-4,17-18H,1-2,5-16,19-20H2
InChIKeyJWOXBKWNMREINZ-UHFFFAOYSA-N
XLogP1.88
TPSA58.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.65
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Prop-2-enylthiomorpholin-4-yl)ethanamine
CID 70523395
2-[2-[(6R)-7-[2-(2-aminoethylsulfanyl)ethyl]-6-ethenyl-4,7-diazaspiro[2.5]octan-4-yl]ethylsulfanyl]ethanamine
CID 171080516
1-(4-Methylthiomorpholin-3-yl)but-3-en-1-amine
CID 103595865
N-(2-thiomorpholin-4-ylethyl)hex-5-en-2-amine
CID 104582421
N-(2-thiomorpholin-4-ylethyl)pent-4-en-1-amine
CID 106325564
1-(4-Methylthiomorpholin-3-yl)prop-2-en-1-amine
CID 106444397
N-methyl-1-(4-methylthiomorpholin-3-yl)but-3-en-1-amine
CID 106444660
N-ethyl-1-(4-methylthiomorpholin-3-yl)but-3-en-1-amine
CID 106445003
1-(4-methylthiomorpholin-3-yl)-N-propylbut-3-en-1-amine
CID 106445325
N-(2-thiomorpholin-4-ylethyl)hept-6-en-3-amine
CID 115719247
N-methyl-N-(thiomorpholin-3-ylmethyl)pent-4-en-1-amine
CID 116303097

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(2-aminoethylsulfanyl)ethyl]-2,5-bis(prop-2-enyl)piperazin-1-yl]ethylsulfanyl]ethanamine?
The IUPAC name of 2-[2-[4-[2-(2-aminoethylsulfanyl)ethyl]-2,5-bis(prop-2-enyl)piperazin-1-yl]ethylsulfanyl]ethanamine (CID 171080470) is 2-[2-[4-[2-(2-aminoethylsulfanyl)ethyl]-2,5-bis(prop-2-enyl)piperazin-1-yl]ethylsulfanyl]ethanamine.
What is the SMILES notation for 2-[2-[4-[2-(2-aminoethylsulfanyl)ethyl]-2,5-bis(prop-2-enyl)piperazin-1-yl]ethylsulfanyl]ethanamine?
The canonical SMILES for 2-[2-[4-[2-(2-aminoethylsulfanyl)ethyl]-2,5-bis(prop-2-enyl)piperazin-1-yl]ethylsulfanyl]ethanamine is C=CCC1CN(CCSCCN)C(CC=C)CN1CCSCCN.
What is the InChIKey of 2-[2-[4-[2-(2-aminoethylsulfanyl)ethyl]-2,5-bis(prop-2-enyl)piperazin-1-yl]ethylsulfanyl]ethanamine?
The InChIKey is JWOXBKWNMREINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4S2/c1-3-5-17-15-22(10-14-24-12-8-20)18(6-4-2)16-21(17)9-13-23-11-7-19/h3-4,17-18H,1-2,5-16,19-20H2.
What are the key properties of 2-[2-[4-[2-(2-aminoethylsulfanyl)ethyl]-2,5-bis(prop-2-enyl)piperazin-1-yl]ethylsulfanyl]ethanamine?
2-[2-[4-[2-(2-aminoethylsulfanyl)ethyl]-2,5-bis(prop-2-enyl)piperazin-1-yl]ethylsulfanyl]ethanamine has a molecular weight of 372.65 g/mol, XLogP of 1.88, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(2-aminoethylsulfanyl)ethyl]-2,5-bis(prop-2-enyl)piperazin-1-yl]ethylsulfanyl]ethanamine is sourced from PubChem (CID 171080470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).