4-(2-hydroxyethyl)piperazine-1-carbodithioate;2-piperazin-4-ium-1-ylethanol

C13H28N4O2S2 — CID 71677623

IUPAC4-(2-hydroxyethyl)piperazine-1-carbodithioate;2-piperazin-4-ium-1-ylethanol
SMILESOCCN1CCN(C(=S)[S-])CC1.OCCN1CC[NH2+]CC1
InChIInChI=1S/C7H14N2OS2.C6H14N2O/c10-6-5-8-1-3-9(4-2-8)7(11)12;9-6-5-8-3-1-7-2-4-8/h10H,1-6H2,(H,11,12);7,9H,1-6H2
InChIKeyHIDKJEDZYPLMKK-UHFFFAOYSA-N
MW336.53 g/mol
LogP-2.71
Rot. Bonds4

About 4-(2-hydroxyethyl)piperazine-1-carbodithioate;2-piperazin-4-ium-1-ylethanol

4-(2-hydroxyethyl)piperazine-1-carbodithioate;2-piperazin-4-ium-1-ylethanol (PubChem CID 71677623) has the molecular formula C13H28N4O2S2 and a molecular weight of 336.53 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)piperazine-1-carbodithioate;2-piperazin-4-ium-1-ylethanol.

Molecular Properties

Compound Name4-(2-hydroxyethyl)piperazine-1-carbodithioate;2-piperazin-4-ium-1-ylethanol
PubChem CID71677623
Molecular FormulaC13H28N4O2S2
Molecular Weight336.53 g/mol
Exact Mass336.17
IUPAC Name4-(2-hydroxyethyl)piperazine-1-carbodithioate;2-piperazin-4-ium-1-ylethanol
SMILESOCCN1CCN(C(=S)[S-])CC1.OCCN1CC[NH2+]CC1
InChIInChI=1S/C7H14N2OS2.C6H14N2O/c10-6-5-8-1-3-9(4-2-8)7(11)12;9-6-5-8-3-1-7-2-4-8/h10H,1-6H2,(H,11,12);7,9H,1-6H2
InChIKeyHIDKJEDZYPLMKK-UHFFFAOYSA-N
XLogP-2.71
TPSA66.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.53
LogP ≤ 5-2.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

sodium 4-butylpiperazine-1-carbodithioate
CID 23665028
2-[4-[2-[4,7-bis(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethanol
CID 18512424
1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 4739629
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanol;[4-(hydroxymethyl)piperazin-1-yl]methanol
CID 69172076
2-(4-ethylpiperazin-1-yl)ethanol;methane
CID 162265705
fluoro hypofluorite;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanol
CID 70545422
ethane;2-(4-methylpiperazin-1-yl)ethanol;vanadium
CID 176984837
2-(4-methanidylpiperazin-1-yl)ethanol
CID 20723281
1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide
CID 80590136
N-cyclopropyl-4-(2-hydroxyethyl)-1,4-diazepane-1-carbothioamide
CID 107216870
2-[7-(2-amino-2-oxoethyl)-4,10-bis(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 101001022
bis(2-(4-ethylpiperazin-1-yl)ethanol);methane;bis(2-(4-propylpiperazin-1-yl)ethanol)
CID 161496003

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)piperazine-1-carbodithioate;2-piperazin-4-ium-1-ylethanol?
The IUPAC name of 4-(2-hydroxyethyl)piperazine-1-carbodithioate;2-piperazin-4-ium-1-ylethanol (CID 71677623) is 4-(2-hydroxyethyl)piperazine-1-carbodithioate;2-piperazin-4-ium-1-ylethanol.
What is the SMILES notation for 4-(2-hydroxyethyl)piperazine-1-carbodithioate;2-piperazin-4-ium-1-ylethanol?
The canonical SMILES for 4-(2-hydroxyethyl)piperazine-1-carbodithioate;2-piperazin-4-ium-1-ylethanol is OCCN1CCN(C(=S)[S-])CC1.OCCN1CC[NH2+]CC1.
What is the InChIKey of 4-(2-hydroxyethyl)piperazine-1-carbodithioate;2-piperazin-4-ium-1-ylethanol?
The InChIKey is HIDKJEDZYPLMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2OS2.C6H14N2O/c10-6-5-8-1-3-9(4-2-8)7(11)12;9-6-5-8-3-1-7-2-4-8/h10H,1-6H2,(H,11,12);7,9H,1-6H2.
What are the key properties of 4-(2-hydroxyethyl)piperazine-1-carbodithioate;2-piperazin-4-ium-1-ylethanol?
4-(2-hydroxyethyl)piperazine-1-carbodithioate;2-piperazin-4-ium-1-ylethanol has a molecular weight of 336.53 g/mol, XLogP of -2.71, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)piperazine-1-carbodithioate;2-piperazin-4-ium-1-ylethanol is sourced from PubChem (CID 71677623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).