2-acetamidoethyl N'-aminocarbamimidothioate

C5H12N4OS — CID 77060911

IUPAC2-acetamidoethyl N'-aminocarbamimidothioate
SMILESCC(=O)NCCSC(N)=NN
InChIInChI=1S/C5H12N4OS/c1-4(10)8-2-3-11-5(6)9-7/h2-3,7H2,1H3,(H2,6,9)(H,8,10)
InChIKeyWELFTBOZGPTUKD-UHFFFAOYSA-N
MW176.25 g/mol
LogP-0.96
Rot. Bonds3

About 2-acetamidoethyl N'-aminocarbamimidothioate

2-acetamidoethyl N'-aminocarbamimidothioate (PubChem CID 77060911) has the molecular formula C5H12N4OS and a molecular weight of 176.25 g/mol. Its IUPAC name is 2-acetamidoethyl N'-aminocarbamimidothioate.

Molecular Properties

Compound Name2-acetamidoethyl N'-aminocarbamimidothioate
PubChem CID77060911
Molecular FormulaC5H12N4OS
Molecular Weight176.25 g/mol
Exact Mass176.07
IUPAC Name2-acetamidoethyl N'-aminocarbamimidothioate
SMILESCC(=O)NCCSC(N)=NN
InChIInChI=1S/C5H12N4OS/c1-4(10)8-2-3-11-5(6)9-7/h2-3,7H2,1H3,(H2,6,9)(H,8,10)
InChIKeyWELFTBOZGPTUKD-UHFFFAOYSA-N
XLogP-0.96
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.25
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

S-(2-acetamidoethyl) (213C)ethanethioate
CID 46188004
potassium 2-acetamidoethylsulfanylmethanedithioate
CID 23682911
3-[(Z)-C-aminocarbonohydrazonoyl]sulfanylpropyl N'-aminocarbamimidothioate
CID 5473868
S-(2-acetamidoethyl) 8-aminooctanethioate
CID 155119307
S-(2-acetamidoethyl) 5-oxohexanethioate
CID 125498006
2-propoxyethyl N'-aminocarbamimidothioate
CID 106459244
N-[2-[2-(methylamino)ethyldisulfanyl]ethyl]acetamide
CID 87109583
2-(2-acetylphenoxy)ethyl N'-aminocarbamimidothioate
CID 77061098
N-[2-[3-(2-acetamidoethylimino)butan-2-ylideneamino]ethyl]acetamide
CID 15723054
N-(3-acetamidopropyl)acetamide
CID 5147555
2-(2-methylpropoxy)ethyl N'-aminocarbamimidothioate
CID 106459243
N-[2-(2-methylpropylsulfanyl)ethyl]acetamide
CID 146329372

Frequently Asked Questions

What is the IUPAC name of 2-acetamidoethyl N'-aminocarbamimidothioate?
The IUPAC name of 2-acetamidoethyl N'-aminocarbamimidothioate (CID 77060911) is 2-acetamidoethyl N'-aminocarbamimidothioate.
What is the SMILES notation for 2-acetamidoethyl N'-aminocarbamimidothioate?
The canonical SMILES for 2-acetamidoethyl N'-aminocarbamimidothioate is CC(=O)NCCSC(N)=NN.
What is the InChIKey of 2-acetamidoethyl N'-aminocarbamimidothioate?
The InChIKey is WELFTBOZGPTUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N4OS/c1-4(10)8-2-3-11-5(6)9-7/h2-3,7H2,1H3,(H2,6,9)(H,8,10).
What are the key properties of 2-acetamidoethyl N'-aminocarbamimidothioate?
2-acetamidoethyl N'-aminocarbamimidothioate has a molecular weight of 176.25 g/mol, XLogP of -0.96, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidoethyl N'-aminocarbamimidothioate is sourced from PubChem (CID 77060911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).