(E)-[(E)-2-acetyl-3-hydroxybut-2-enylidene]thiourea

C7H10N2O2S — CID 135442866

IUPAC(E)-[(E)-2-acetyl-3-hydroxybut-2-enylidene]thiourea
SMILESCC(=O)C(/C=N/C(N)=S)=C(\C)O
InChIInChI=1S/C7H10N2O2S/c1-4(10)6(5(2)11)3-9-7(8)12/h3,10H,1-2H3,(H2,8,12)/b6-4+,9-3+
InChIKeyUONXDKNQSLGGTL-UXAHVKOASA-N
MW186.24 g/mol
LogP0.72
Rot. Bonds2

About (E)-[(E)-2-acetyl-3-hydroxybut-2-enylidene]thiourea

(E)-[(E)-2-acetyl-3-hydroxybut-2-enylidene]thiourea (PubChem CID 135442866) has the molecular formula C7H10N2O2S and a molecular weight of 186.24 g/mol. Its IUPAC name is (E)-[(E)-2-acetyl-3-hydroxybut-2-enylidene]thiourea.

Molecular Properties

Compound Name(E)-[(E)-2-acetyl-3-hydroxybut-2-enylidene]thiourea
PubChem CID135442866
Molecular FormulaC7H10N2O2S
Molecular Weight186.24 g/mol
Exact Mass186.05
IUPAC Name(E)-[(E)-2-acetyl-3-hydroxybut-2-enylidene]thiourea
SMILESCC(=O)C(/C=N/C(N)=S)=C(\C)O
InChIInChI=1S/C7H10N2O2S/c1-4(10)6(5(2)11)3-9-7(8)12/h3,10H,1-2H3,(H2,8,12)/b6-4+,9-3+
InChIKeyUONXDKNQSLGGTL-UXAHVKOASA-N
XLogP0.72
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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)-[(E)-2-acetyl-3-hydroxybut-2-enylidene]thiourea?
The IUPAC name of (E)-[(E)-2-acetyl-3-hydroxybut-2-enylidene]thiourea (CID 135442866) is (E)-[(E)-2-acetyl-3-hydroxybut-2-enylidene]thiourea.
What is the SMILES notation for (E)-[(E)-2-acetyl-3-hydroxybut-2-enylidene]thiourea?
The canonical SMILES for (E)-[(E)-2-acetyl-3-hydroxybut-2-enylidene]thiourea is CC(=O)C(/C=N/C(N)=S)=C(\C)O.
What is the InChIKey of (E)-[(E)-2-acetyl-3-hydroxybut-2-enylidene]thiourea?
The InChIKey is UONXDKNQSLGGTL-UXAHVKOASA-N. The full InChI is InChI=1S/C7H10N2O2S/c1-4(10)6(5(2)11)3-9-7(8)12/h3,10H,1-2H3,(H2,8,12)/b6-4+,9-3+.
What are the key properties of (E)-[(E)-2-acetyl-3-hydroxybut-2-enylidene]thiourea?
(E)-[(E)-2-acetyl-3-hydroxybut-2-enylidene]thiourea has a molecular weight of 186.24 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[(E)-2-acetyl-3-hydroxybut-2-enylidene]thiourea is sourced from PubChem (CID 135442866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).