ethyl N-(2-cyanoacetyl)carbamodithioate

C6H8N2OS2 — CID 130016481

IUPACethyl N-(2-cyanoacetyl)carbamodithioate
SMILESCCSC(=S)NC(=O)CC#N
InChIInChI=1S/C6H8N2OS2/c1-2-11-6(10)8-5(9)3-4-7/h2-3H2,1H3,(H,8,9,10)
InChIKeyIFSKMIXAPULPEO-UHFFFAOYSA-N
MW188.28 g/mol
LogP1.05
Rot. Bonds2

About ethyl N-(2-cyanoacetyl)carbamodithioate

ethyl N-(2-cyanoacetyl)carbamodithioate (PubChem CID 130016481) has the molecular formula C6H8N2OS2 and a molecular weight of 188.28 g/mol. Its IUPAC name is ethyl N-(2-cyanoacetyl)carbamodithioate.

Molecular Properties

Compound Nameethyl N-(2-cyanoacetyl)carbamodithioate
PubChem CID130016481
Molecular FormulaC6H8N2OS2
Molecular Weight188.28 g/mol
Exact Mass188.01
IUPAC Nameethyl N-(2-cyanoacetyl)carbamodithioate
SMILESCCSC(=S)NC(=O)CC#N
InChIInChI=1S/C6H8N2OS2/c1-2-11-6(10)8-5(9)3-4-7/h2-3H2,1H3,(H,8,9,10)
InChIKeyIFSKMIXAPULPEO-UHFFFAOYSA-N
XLogP1.05
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.28
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(2-cyanoacetyl)carbamodithioate?
The IUPAC name of ethyl N-(2-cyanoacetyl)carbamodithioate (CID 130016481) is ethyl N-(2-cyanoacetyl)carbamodithioate.
What is the SMILES notation for ethyl N-(2-cyanoacetyl)carbamodithioate?
The canonical SMILES for ethyl N-(2-cyanoacetyl)carbamodithioate is CCSC(=S)NC(=O)CC#N.
What is the InChIKey of ethyl N-(2-cyanoacetyl)carbamodithioate?
The InChIKey is IFSKMIXAPULPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2OS2/c1-2-11-6(10)8-5(9)3-4-7/h2-3H2,1H3,(H,8,9,10).
What are the key properties of ethyl N-(2-cyanoacetyl)carbamodithioate?
ethyl N-(2-cyanoacetyl)carbamodithioate has a molecular weight of 188.28 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-cyanoacetyl)carbamodithioate is sourced from PubChem (CID 130016481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).