(E)-2-cyano-3-ethoxyprop-2-enethioamide

C6H8N2OS — CID 88918935

IUPAC(E)-2-cyano-3-ethoxyprop-2-enethioamide
SMILESCCO/C=C(\C#N)C(N)=S
InChIInChI=1S/C6H8N2OS/c1-2-9-4-5(3-7)6(8)10/h4H,2H2,1H3,(H2,8,10)/b5-4+
InChIKeyMMPLYHNBFNEYFH-SNAWJCMRSA-N
MW156.21 g/mol
LogP0.72
Rot. Bonds3

About (E)-2-cyano-3-ethoxyprop-2-enethioamide

(E)-2-cyano-3-ethoxyprop-2-enethioamide (PubChem CID 88918935) has the molecular formula C6H8N2OS and a molecular weight of 156.21 g/mol. Its IUPAC name is (E)-2-cyano-3-ethoxyprop-2-enethioamide.

Molecular Properties

Compound Name(E)-2-cyano-3-ethoxyprop-2-enethioamide
PubChem CID88918935
Molecular FormulaC6H8N2OS
Molecular Weight156.21 g/mol
Exact Mass156.04
IUPAC Name(E)-2-cyano-3-ethoxyprop-2-enethioamide
SMILESCCO/C=C(\C#N)C(N)=S
InChIInChI=1S/C6H8N2OS/c1-2-9-4-5(3-7)6(8)10/h4H,2H2,1H3,(H2,8,10)/b5-4+
InChIKeyMMPLYHNBFNEYFH-SNAWJCMRSA-N
XLogP0.72
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.21
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-ethoxyprop-2-enethioamide?
The IUPAC name of (E)-2-cyano-3-ethoxyprop-2-enethioamide (CID 88918935) is (E)-2-cyano-3-ethoxyprop-2-enethioamide.
What is the SMILES notation for (E)-2-cyano-3-ethoxyprop-2-enethioamide?
The canonical SMILES for (E)-2-cyano-3-ethoxyprop-2-enethioamide is CCO/C=C(\C#N)C(N)=S.
What is the InChIKey of (E)-2-cyano-3-ethoxyprop-2-enethioamide?
The InChIKey is MMPLYHNBFNEYFH-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H8N2OS/c1-2-9-4-5(3-7)6(8)10/h4H,2H2,1H3,(H2,8,10)/b5-4+.
What are the key properties of (E)-2-cyano-3-ethoxyprop-2-enethioamide?
(E)-2-cyano-3-ethoxyprop-2-enethioamide has a molecular weight of 156.21 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-ethoxyprop-2-enethioamide is sourced from PubChem (CID 88918935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).