(E)-3-hydroxy-N-phenylprop-2-enethioamide

C9H9NOS — CID 137263718

IUPAC(E)-3-hydroxy-N-phenylprop-2-enethioamide
SMILESO/C=C/C(=S)Nc1ccccc1
InChIInChI=1S/C9H9NOS/c11-7-6-9(12)10-8-4-2-1-3-5-8/h1-7,11H,(H,10,12)/b7-6+
InChIKeyGPANFDOVXIHCCU-VOTSOKGWSA-N
MW179.24 g/mol
LogP2.50
Rot. Bonds2

About (E)-3-hydroxy-N-phenylprop-2-enethioamide

(E)-3-hydroxy-N-phenylprop-2-enethioamide (PubChem CID 137263718) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is (E)-3-hydroxy-N-phenylprop-2-enethioamide.

Molecular Properties

Compound Name(E)-3-hydroxy-N-phenylprop-2-enethioamide
PubChem CID137263718
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name(E)-3-hydroxy-N-phenylprop-2-enethioamide
SMILESO/C=C/C(=S)Nc1ccccc1
InChIInChI=1S/C9H9NOS/c11-7-6-9(12)10-8-4-2-1-3-5-8/h1-7,11H,(H,10,12)/b7-6+
InChIKeyGPANFDOVXIHCCU-VOTSOKGWSA-N
XLogP2.50
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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)-3-hydroxy-N-phenylprop-2-enethioamide?
The IUPAC name of (E)-3-hydroxy-N-phenylprop-2-enethioamide (CID 137263718) is (E)-3-hydroxy-N-phenylprop-2-enethioamide.
What is the SMILES notation for (E)-3-hydroxy-N-phenylprop-2-enethioamide?
The canonical SMILES for (E)-3-hydroxy-N-phenylprop-2-enethioamide is O/C=C/C(=S)Nc1ccccc1.
What is the InChIKey of (E)-3-hydroxy-N-phenylprop-2-enethioamide?
The InChIKey is GPANFDOVXIHCCU-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H9NOS/c11-7-6-9(12)10-8-4-2-1-3-5-8/h1-7,11H,(H,10,12)/b7-6+.
What are the key properties of (E)-3-hydroxy-N-phenylprop-2-enethioamide?
(E)-3-hydroxy-N-phenylprop-2-enethioamide has a molecular weight of 179.24 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-N-phenylprop-2-enethioamide is sourced from PubChem (CID 137263718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).