[2-oxo-2-(1-phenylethylamino)ethyl] N'-aminocarbamimidothioate

C11H16N4OS — CID 77059908

IUPAC[2-oxo-2-(1-phenylethylamino)ethyl] N'-aminocarbamimidothioate
SMILESCC(NC(=O)CSC(N)=NN)c1ccccc1
InChIInChI=1S/C11H16N4OS/c1-8(9-5-3-2-4-6-9)14-10(16)7-17-11(12)15-13/h2-6,8H,7,13H2,1H3,(H2,12,15)(H,14,16)
InChIKeyQHCRBWBRAUGAIP-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.79
Rot. Bonds4

About [2-oxo-2-(1-phenylethylamino)ethyl] N'-aminocarbamimidothioate

[2-oxo-2-(1-phenylethylamino)ethyl] N'-aminocarbamimidothioate (PubChem CID 77059908) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylethylamino)ethyl] N'-aminocarbamimidothioate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylethylamino)ethyl] N'-aminocarbamimidothioate
PubChem CID77059908
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name[2-oxo-2-(1-phenylethylamino)ethyl] N'-aminocarbamimidothioate
SMILESCC(NC(=O)CSC(N)=NN)c1ccccc1
InChIInChI=1S/C11H16N4OS/c1-8(9-5-3-2-4-6-9)14-10(16)7-17-11(12)15-13/h2-6,8H,7,13H2,1H3,(H2,12,15)(H,14,16)
InChIKeyQHCRBWBRAUGAIP-UHFFFAOYSA-N
XLogP0.79
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-(1-phenylethyl)-2-phenylsulfanylacetamide
CID 2889950
N-[(1R)-1-phenylethyl]-2-sulfanylacetamide
CID 130013972
2-amino-N-(1-phenylethyl)acetamide
CID 10631169
2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylpropanoic acid
CID 43237479
2-(2-methylphenyl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 9330226
2-(2-methylphenyl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 9330230
3-amino-N-(1-phenylethyl)propanamide
CID 16784228
N-(1-phenylethyl)-2-pyrrol-1-ylacetamide
CID 20880526
methyl 2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylacetate
CID 18078994
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 7415935
2-fluoro-N-(1-phenylethyl)acetamide
CID 10329953
N-[(1R)-1-phenylethyl]-2-[[(1R)-1-phenylethyl]amino]acetamide
CID 7046108

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] N'-aminocarbamimidothioate?
The IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] N'-aminocarbamimidothioate (CID 77059908) is [2-oxo-2-(1-phenylethylamino)ethyl] N'-aminocarbamimidothioate.
What is the SMILES notation for [2-oxo-2-(1-phenylethylamino)ethyl] N'-aminocarbamimidothioate?
The canonical SMILES for [2-oxo-2-(1-phenylethylamino)ethyl] N'-aminocarbamimidothioate is CC(NC(=O)CSC(N)=NN)c1ccccc1.
What is the InChIKey of [2-oxo-2-(1-phenylethylamino)ethyl] N'-aminocarbamimidothioate?
The InChIKey is QHCRBWBRAUGAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS/c1-8(9-5-3-2-4-6-9)14-10(16)7-17-11(12)15-13/h2-6,8H,7,13H2,1H3,(H2,12,15)(H,14,16).
What are the key properties of [2-oxo-2-(1-phenylethylamino)ethyl] N'-aminocarbamimidothioate?
[2-oxo-2-(1-phenylethylamino)ethyl] N'-aminocarbamimidothioate has a molecular weight of 252.34 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-phenylethylamino)ethyl] N'-aminocarbamimidothioate is sourced from PubChem (CID 77059908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).