4-[2-(cyclohexylamino)-2-oxoethyl]piperazine-1-carbothioic S-acid

C13H23N3O2S — CID 132941398

IUPAC4-[2-(cyclohexylamino)-2-oxoethyl]piperazine-1-carbothioic S-acid
SMILESO=C(CN1CCN(C(=O)S)CC1)NC1CCCCC1
InChIInChI=1S/C13H23N3O2S/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)
InChIKeyYIUTXZQXEGZIPA-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.10
Rot. Bonds3

About 4-[2-(cyclohexylamino)-2-oxoethyl]piperazine-1-carbothioic S-acid

4-[2-(cyclohexylamino)-2-oxoethyl]piperazine-1-carbothioic S-acid (PubChem CID 132941398) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 4-[2-(cyclohexylamino)-2-oxoethyl]piperazine-1-carbothioic S-acid.

Molecular Properties

Compound Name4-[2-(cyclohexylamino)-2-oxoethyl]piperazine-1-carbothioic S-acid
PubChem CID132941398
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name4-[2-(cyclohexylamino)-2-oxoethyl]piperazine-1-carbothioic S-acid
SMILESO=C(CN1CCN(C(=O)S)CC1)NC1CCCCC1
InChIInChI=1S/C13H23N3O2S/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)
InChIKeyYIUTXZQXEGZIPA-UHFFFAOYSA-N
XLogP1.10
TPSA52.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]-N-cyclohexylacetamide;dihydrochloride
CID 119876862
3-[4-[2-(cyclohexylamino)-2-oxoethyl]piperazin-1-yl]propanoic acid
CID 43522437
N-cyclooctyl-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide
CID 78787879
N-cyclohexyl-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60968203
1-[2-(cyclooctylamino)-2-oxoethyl]piperidine-4-carboxylic acid
CID 119908022
2-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-N-cyclohexylacetamide
CID 119876865
2-(azepan-1-yl)-N-(cyclopentylcarbamoyl)acetamide
CID 8895713
2-[4-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]piperazin-1-yl]-N-cyclohexylacetamide;dihydrochloride
CID 119876868
N-[1-[2-(cyclohexylamino)-2-oxoethyl]piperidin-4-yl]-2,2-dimethylpropanamide
CID 163350854
2-(3-aminoazetidin-1-yl)-N-cycloheptylacetamide
CID 63760720
2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-N-cyclohexylacetamide;dihydrochloride
CID 120799929
N-cyclohexyl-2-[(3S)-3-hydroxypiperidin-1-yl]acetamide
CID 107225773

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclohexylamino)-2-oxoethyl]piperazine-1-carbothioic S-acid?
The IUPAC name of 4-[2-(cyclohexylamino)-2-oxoethyl]piperazine-1-carbothioic S-acid (CID 132941398) is 4-[2-(cyclohexylamino)-2-oxoethyl]piperazine-1-carbothioic S-acid.
What is the SMILES notation for 4-[2-(cyclohexylamino)-2-oxoethyl]piperazine-1-carbothioic S-acid?
The canonical SMILES for 4-[2-(cyclohexylamino)-2-oxoethyl]piperazine-1-carbothioic S-acid is O=C(CN1CCN(C(=O)S)CC1)NC1CCCCC1.
What is the InChIKey of 4-[2-(cyclohexylamino)-2-oxoethyl]piperazine-1-carbothioic S-acid?
The InChIKey is YIUTXZQXEGZIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/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).
What are the key properties of 4-[2-(cyclohexylamino)-2-oxoethyl]piperazine-1-carbothioic S-acid?
4-[2-(cyclohexylamino)-2-oxoethyl]piperazine-1-carbothioic S-acid has a molecular weight of 285.41 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclohexylamino)-2-oxoethyl]piperazine-1-carbothioic S-acid is sourced from PubChem (CID 132941398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).