(E)-3-(3-hydroxyphenyl)prop-2-enethioamide

C9H9NOS — CID 82668662

IUPAC(E)-3-(3-hydroxyphenyl)prop-2-enethioamide
SMILESNC(=S)/C=C/c1cccc(O)c1
InChIInChI=1S/C9H9NOS/c10-9(12)5-4-7-2-1-3-8(11)6-7/h1-6,11H,(H2,10,12)/b5-4+
InChIKeyCHWWUYCOROKKTJ-SNAWJCMRSA-N
MW179.24 g/mol
LogP1.69
Rot. Bonds2

About (E)-3-(3-hydroxyphenyl)prop-2-enethioamide

(E)-3-(3-hydroxyphenyl)prop-2-enethioamide (PubChem CID 82668662) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is (E)-3-(3-hydroxyphenyl)prop-2-enethioamide.

Molecular Properties

Compound Name(E)-3-(3-hydroxyphenyl)prop-2-enethioamide
PubChem CID82668662
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name(E)-3-(3-hydroxyphenyl)prop-2-enethioamide
SMILESNC(=S)/C=C/c1cccc(O)c1
InChIInChI=1S/C9H9NOS/c10-9(12)5-4-7-2-1-3-8(11)6-7/h1-6,11H,(H2,10,12)/b5-4+
InChIKeyCHWWUYCOROKKTJ-SNAWJCMRSA-N
XLogP1.69
TPSA46.25 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 ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(3-hydroxyphenyl)prop-2-enethioamide?
The IUPAC name of (E)-3-(3-hydroxyphenyl)prop-2-enethioamide (CID 82668662) is (E)-3-(3-hydroxyphenyl)prop-2-enethioamide.
What is the SMILES notation for (E)-3-(3-hydroxyphenyl)prop-2-enethioamide?
The canonical SMILES for (E)-3-(3-hydroxyphenyl)prop-2-enethioamide is NC(=S)/C=C/c1cccc(O)c1.
What is the InChIKey of (E)-3-(3-hydroxyphenyl)prop-2-enethioamide?
The InChIKey is CHWWUYCOROKKTJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H9NOS/c10-9(12)5-4-7-2-1-3-8(11)6-7/h1-6,11H,(H2,10,12)/b5-4+.
What are the key properties of (E)-3-(3-hydroxyphenyl)prop-2-enethioamide?
(E)-3-(3-hydroxyphenyl)prop-2-enethioamide has a molecular weight of 179.24 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-hydroxyphenyl)prop-2-enethioamide is sourced from PubChem (CID 82668662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).