[2-(cyclopentylcarbamoylamino)-2-oxoethyl] N'-aminocarbamimidothioate

C9H17N5O2S — CID 77060858

IUPAC[2-(cyclopentylcarbamoylamino)-2-oxoethyl] N'-aminocarbamimidothioate
SMILESNN=C(N)SCC(=O)NC(=O)NC1CCCC1
InChIInChI=1S/C9H17N5O2S/c10-8(14-11)17-5-7(15)13-9(16)12-6-3-1-2-4-6/h6H,1-5,11H2,(H2,10,14)(H2,12,13,15,16)
InChIKeyAGQJNLKKEVBOTN-UHFFFAOYSA-N
MW259.33 g/mol
LogP-0.32
Rot. Bonds3

About [2-(cyclopentylcarbamoylamino)-2-oxoethyl] N'-aminocarbamimidothioate

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] N'-aminocarbamimidothioate (PubChem CID 77060858) has the molecular formula C9H17N5O2S and a molecular weight of 259.33 g/mol. Its IUPAC name is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] N'-aminocarbamimidothioate.

Molecular Properties

Compound Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] N'-aminocarbamimidothioate
PubChem CID77060858
Molecular FormulaC9H17N5O2S
Molecular Weight259.33 g/mol
Exact Mass259.11
IUPAC Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] N'-aminocarbamimidothioate
SMILESNN=C(N)SCC(=O)NC(=O)NC1CCCC1
InChIInChI=1S/C9H17N5O2S/c10-8(14-11)17-5-7(15)13-9(16)12-6-3-1-2-4-6/h6H,1-5,11H2,(H2,10,14)(H2,12,13,15,16)
InChIKeyAGQJNLKKEVBOTN-UHFFFAOYSA-N
XLogP-0.32
TPSA122.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(cyclohexylamino)-3-oxopropyl] N'-aminocarbamimidothioate
CID 77060099
N-(cyclohexylcarbamoyl)-2-hydroxyacetamide
CID 16769602
N-(cyclohexylcarbamoyl)-2-cyclohexylsulfanylacetamide
CID 8705522
2-(4-aminophenyl)sulfanyl-N-(cyclopentylcarbamoyl)acetamide
CID 43299295
2-[[4-amino-5-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopentylcarbamoyl)acetamide
CID 4845048
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
CID 83082361
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] N'-aminocarbamimidothioate
CID 77061118
2-chloro-N-(cyclooctylcarbamoyl)acetamide
CID 43146080
2-chloro-N-(cyclohexylcarbamoyl)acetamide
CID 2424051
N-(cyclohexylcarbamoyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetamide
CID 7415704
2-amino-4-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 60930347
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylcarbamoyl)acetamide
CID 7845143

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] N'-aminocarbamimidothioate?
The IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] N'-aminocarbamimidothioate (CID 77060858) is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] N'-aminocarbamimidothioate.
What is the SMILES notation for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] N'-aminocarbamimidothioate?
The canonical SMILES for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] N'-aminocarbamimidothioate is NN=C(N)SCC(=O)NC(=O)NC1CCCC1.
What is the InChIKey of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] N'-aminocarbamimidothioate?
The InChIKey is AGQJNLKKEVBOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O2S/c10-8(14-11)17-5-7(15)13-9(16)12-6-3-1-2-4-6/h6H,1-5,11H2,(H2,10,14)(H2,12,13,15,16).
What are the key properties of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] N'-aminocarbamimidothioate?
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] N'-aminocarbamimidothioate has a molecular weight of 259.33 g/mol, XLogP of -0.32, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] N'-aminocarbamimidothioate is sourced from PubChem (CID 77060858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).