sodium 4-[2-(cyclohexylamino)-2-oxoethyl]piperazine-1-carbothioate

C13H22N3NaO2S — CID 155542606

IUPACsodium 4-[2-(cyclohexylamino)-2-oxoethyl]piperazine-1-carbothioate
SMILESO=C(CN1CCN(C(=O)[S-])CC1)NC1CCCCC1.[Na+]
InChIInChI=1S/C13H23N3O2S.Na/c17-12(14-11-4-2-1-3-5-11)10-15-6-8-16(9-7-15)13(18)19;/h11H,1-10H2,(H,14,17)(H,18,19);/q;+1/p-1
InChIKeyMWRPPLUGPVWCDJ-UHFFFAOYSA-M
MW307.40 g/mol
LogP-2.28
Rot. Bonds3

About sodium 4-[2-(cyclohexylamino)-2-oxoethyl]piperazine-1-carbothioate

sodium 4-[2-(cyclohexylamino)-2-oxoethyl]piperazine-1-carbothioate (PubChem CID 155542606) has the molecular formula C13H22N3NaO2S and a molecular weight of 307.40 g/mol. Its IUPAC name is sodium 4-[2-(cyclohexylamino)-2-oxoethyl]piperazine-1-carbothioate.

Molecular Properties

Compound Namesodium 4-[2-(cyclohexylamino)-2-oxoethyl]piperazine-1-carbothioate
PubChem CID155542606
Molecular FormulaC13H22N3NaO2S
Molecular Weight307.40 g/mol
Exact Mass307.13
IUPAC Namesodium 4-[2-(cyclohexylamino)-2-oxoethyl]piperazine-1-carbothioate
SMILESO=C(CN1CCN(C(=O)[S-])CC1)NC1CCCCC1.[Na+]
InChIInChI=1S/C13H23N3O2S.Na/c17-12(14-11-4-2-1-3-5-11)10-15-6-8-16(9-7-15)13(18)19;/h11H,1-10H2,(H,14,17)(H,18,19);/q;+1/p-1
InChIKeyMWRPPLUGPVWCDJ-UHFFFAOYSA-M
XLogP-2.28
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 5-2.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[2-(cyclohexylamino)-2-oxoethyl]piperazine-1-carbothioate?
The IUPAC name of sodium 4-[2-(cyclohexylamino)-2-oxoethyl]piperazine-1-carbothioate (CID 155542606) is sodium 4-[2-(cyclohexylamino)-2-oxoethyl]piperazine-1-carbothioate.
What is the SMILES notation for sodium 4-[2-(cyclohexylamino)-2-oxoethyl]piperazine-1-carbothioate?
The canonical SMILES for sodium 4-[2-(cyclohexylamino)-2-oxoethyl]piperazine-1-carbothioate is O=C(CN1CCN(C(=O)[S-])CC1)NC1CCCCC1.[Na+].
What is the InChIKey of sodium 4-[2-(cyclohexylamino)-2-oxoethyl]piperazine-1-carbothioate?
The InChIKey is MWRPPLUGPVWCDJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H23N3O2S.Na/c17-12(14-11-4-2-1-3-5-11)10-15-6-8-16(9-7-15)13(18)19;/h11H,1-10H2,(H,14,17)(H,18,19);/q;+1/p-1.
What are the key properties of sodium 4-[2-(cyclohexylamino)-2-oxoethyl]piperazine-1-carbothioate?
sodium 4-[2-(cyclohexylamino)-2-oxoethyl]piperazine-1-carbothioate has a molecular weight of 307.40 g/mol, XLogP of -2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[2-(cyclohexylamino)-2-oxoethyl]piperazine-1-carbothioate is sourced from PubChem (CID 155542606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).