1-cyanoethylcarbamothioic S-acid

C4H6N2OS — CID 22757794

IUPAC1-cyanoethylcarbamothioic S-acid
SMILESCC(C#N)NC(=O)S
InChIInChI=1S/C4H6N2OS/c1-3(2-5)6-4(7)8/h3H,1H3,(H2,6,7,8)
InChIKeyLCIDPJQPEBTGIV-UHFFFAOYSA-N
MW130.17 g/mol
LogP0.54
Rot. Bonds1

About 1-cyanoethylcarbamothioic S-acid

1-cyanoethylcarbamothioic S-acid (PubChem CID 22757794) has the molecular formula C4H6N2OS and a molecular weight of 130.17 g/mol. Its IUPAC name is 1-cyanoethylcarbamothioic S-acid.

Molecular Properties

Compound Name1-cyanoethylcarbamothioic S-acid
PubChem CID22757794
Molecular FormulaC4H6N2OS
Molecular Weight130.17 g/mol
Exact Mass130.02
IUPAC Name1-cyanoethylcarbamothioic S-acid
SMILESCC(C#N)NC(=O)S
InChIInChI=1S/C4H6N2OS/c1-3(2-5)6-4(7)8/h3H,1H3,(H2,6,7,8)
InChIKeyLCIDPJQPEBTGIV-UHFFFAOYSA-N
XLogP0.54
TPSA52.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.17
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyanoethylcarbamothioic S-acid?
The IUPAC name of 1-cyanoethylcarbamothioic S-acid (CID 22757794) is 1-cyanoethylcarbamothioic S-acid.
What is the SMILES notation for 1-cyanoethylcarbamothioic S-acid?
The canonical SMILES for 1-cyanoethylcarbamothioic S-acid is CC(C#N)NC(=O)S.
What is the InChIKey of 1-cyanoethylcarbamothioic S-acid?
The InChIKey is LCIDPJQPEBTGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2OS/c1-3(2-5)6-4(7)8/h3H,1H3,(H2,6,7,8).
What are the key properties of 1-cyanoethylcarbamothioic S-acid?
1-cyanoethylcarbamothioic S-acid has a molecular weight of 130.17 g/mol, XLogP of 0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoethylcarbamothioic S-acid is sourced from PubChem (CID 22757794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).