(E)-2-cyano-3-thiomorpholin-4-ylbut-2-enethioamide

C9H13N3S2 — CID 87798981

IUPAC(E)-2-cyano-3-thiomorpholin-4-ylbut-2-enethioamide
SMILESC/C(=C(/C#N)C(N)=S)N1CCSCC1
InChIInChI=1S/C9H13N3S2/c1-7(8(6-10)9(11)13)12-2-4-14-5-3-12/h2-5H2,1H3,(H2,11,13)/b8-7+
InChIKeyOIRNTYVHYNRNSJ-BQYQJAHWSA-N
MW227.36 g/mol
LogP1.12
Rot. Bonds2

About (E)-2-cyano-3-thiomorpholin-4-ylbut-2-enethioamide

(E)-2-cyano-3-thiomorpholin-4-ylbut-2-enethioamide (PubChem CID 87798981) has the molecular formula C9H13N3S2 and a molecular weight of 227.36 g/mol. Its IUPAC name is (E)-2-cyano-3-thiomorpholin-4-ylbut-2-enethioamide.

Molecular Properties

Compound Name(E)-2-cyano-3-thiomorpholin-4-ylbut-2-enethioamide
PubChem CID87798981
Molecular FormulaC9H13N3S2
Molecular Weight227.36 g/mol
Exact Mass227.06
IUPAC Name(E)-2-cyano-3-thiomorpholin-4-ylbut-2-enethioamide
SMILESC/C(=C(/C#N)C(N)=S)N1CCSCC1
InChIInChI=1S/C9H13N3S2/c1-7(8(6-10)9(11)13)12-2-4-14-5-3-12/h2-5H2,1H3,(H2,11,13)/b8-7+
InChIKeyOIRNTYVHYNRNSJ-BQYQJAHWSA-N
XLogP1.12
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.36
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-thiomorpholin-4-ylbut-2-enethioamide?
The IUPAC name of (E)-2-cyano-3-thiomorpholin-4-ylbut-2-enethioamide (CID 87798981) is (E)-2-cyano-3-thiomorpholin-4-ylbut-2-enethioamide.
What is the SMILES notation for (E)-2-cyano-3-thiomorpholin-4-ylbut-2-enethioamide?
The canonical SMILES for (E)-2-cyano-3-thiomorpholin-4-ylbut-2-enethioamide is C/C(=C(/C#N)C(N)=S)N1CCSCC1.
What is the InChIKey of (E)-2-cyano-3-thiomorpholin-4-ylbut-2-enethioamide?
The InChIKey is OIRNTYVHYNRNSJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H13N3S2/c1-7(8(6-10)9(11)13)12-2-4-14-5-3-12/h2-5H2,1H3,(H2,11,13)/b8-7+.
What are the key properties of (E)-2-cyano-3-thiomorpholin-4-ylbut-2-enethioamide?
(E)-2-cyano-3-thiomorpholin-4-ylbut-2-enethioamide has a molecular weight of 227.36 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-thiomorpholin-4-ylbut-2-enethioamide is sourced from PubChem (CID 87798981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).