[2-oxo-2-(propylcarbamoylamino)ethyl] N'-aminocarbamimidothioate

C7H15N5O2S — CID 77059910

IUPAC[2-oxo-2-(propylcarbamoylamino)ethyl] N'-aminocarbamimidothioate
SMILESCCCNC(=O)NC(=O)CSC(N)=NN
InChIInChI=1S/C7H15N5O2S/c1-2-3-10-7(14)11-5(13)4-15-6(8)12-9/h2-4,9H2,1H3,(H2,8,12)(H2,10,11,13,14)
InChIKeyXIANFNGLOAOHLM-UHFFFAOYSA-N
MW233.30 g/mol
LogP-0.86
Rot. Bonds4

About [2-oxo-2-(propylcarbamoylamino)ethyl] N'-aminocarbamimidothioate

[2-oxo-2-(propylcarbamoylamino)ethyl] N'-aminocarbamimidothioate (PubChem CID 77059910) has the molecular formula C7H15N5O2S and a molecular weight of 233.30 g/mol. Its IUPAC name is [2-oxo-2-(propylcarbamoylamino)ethyl] N'-aminocarbamimidothioate.

Molecular Properties

Compound Name[2-oxo-2-(propylcarbamoylamino)ethyl] N'-aminocarbamimidothioate
PubChem CID77059910
Molecular FormulaC7H15N5O2S
Molecular Weight233.30 g/mol
Exact Mass233.09
IUPAC Name[2-oxo-2-(propylcarbamoylamino)ethyl] N'-aminocarbamimidothioate
SMILESCCCNC(=O)NC(=O)CSC(N)=NN
InChIInChI=1S/C7H15N5O2S/c1-2-3-10-7(14)11-5(13)4-15-6(8)12-9/h2-4,9H2,1H3,(H2,8,12)(H2,10,11,13,14)
InChIKeyXIANFNGLOAOHLM-UHFFFAOYSA-N
XLogP-0.86
TPSA122.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 5-0.86
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'}

Analyze [2-oxo-2-(propylcarbamoylamino)ethyl] N'-aminocarbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-N-(propylcarbamoyl)acetamide
CID 81223054
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77060858
N-(propylcarbamoyl)butanamide
CID 12936931
2-(3-hydroxypropylsulfanyl)-N-(propylcarbamoyl)acetamide
CID 66116132
2-(4-amino-2-chlorophenyl)sulfanyl-N-(propylcarbamoyl)acetamide
CID 43305347
3-methyl-2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbutanoic acid
CID 105354229
2-[4-(aminomethyl)triazol-1-yl]-N-(propylcarbamoyl)acetamide
CID 55029749
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
CID 2515116
2-acetamidoethyl N'-aminocarbamimidothioate
CID 77060911
2-(4-aminophenoxy)-N-(propylcarbamoyl)acetamide
CID 54908666
2-[2-aminoethyl(methyl)amino]-N-(propylcarbamoyl)acetamide
CID 62688633
2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbenzoic acid
CID 43238214

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] N'-aminocarbamimidothioate?
The IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] N'-aminocarbamimidothioate (CID 77059910) is [2-oxo-2-(propylcarbamoylamino)ethyl] N'-aminocarbamimidothioate.
What is the SMILES notation for [2-oxo-2-(propylcarbamoylamino)ethyl] N'-aminocarbamimidothioate?
The canonical SMILES for [2-oxo-2-(propylcarbamoylamino)ethyl] N'-aminocarbamimidothioate is CCCNC(=O)NC(=O)CSC(N)=NN.
What is the InChIKey of [2-oxo-2-(propylcarbamoylamino)ethyl] N'-aminocarbamimidothioate?
The InChIKey is XIANFNGLOAOHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N5O2S/c1-2-3-10-7(14)11-5(13)4-15-6(8)12-9/h2-4,9H2,1H3,(H2,8,12)(H2,10,11,13,14).
What are the key properties of [2-oxo-2-(propylcarbamoylamino)ethyl] N'-aminocarbamimidothioate?
[2-oxo-2-(propylcarbamoylamino)ethyl] N'-aminocarbamimidothioate has a molecular weight of 233.30 g/mol, XLogP of -0.86, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylcarbamoylamino)ethyl] N'-aminocarbamimidothioate is sourced from PubChem (CID 77059910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).