(E)-N-[(2-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide

C16H14N2O2S — CID 786686

IUPAC(E)-N-[(2-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)Nc1ccccc1O
InChIInChI=1S/C16H14N2O2S/c19-14-9-5-4-8-13(14)17-16(21)18-15(20)11-10-12-6-2-1-3-7-12/h1-11,19H,(H2,17,18,20,21)/b11-10+
InChIKeyZWVPZPGEROHVRY-ZHACJKMWSA-N
MW298.37 g/mol
LogP2.92
Rot. Bonds3

About (E)-N-[(2-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide

(E)-N-[(2-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 786686) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is (E)-N-[(2-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
PubChem CID786686
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name(E)-N-[(2-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)Nc1ccccc1O
InChIInChI=1S/C16H14N2O2S/c19-14-9-5-4-8-13(14)17-16(21)18-15(20)11-10-12-6-2-1-3-7-12/h1-11,19H,(H2,17,18,20,21)/b11-10+
InChIKeyZWVPZPGEROHVRY-ZHACJKMWSA-N
XLogP2.92
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-Benzoyl-3-(2-hydroxy-phenyl)-urea
CID 1092635
(E)-3-(4-fluorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 773768
N-{[(2-hydroxy-3,5-dimethylphenyl)amino]carbonothioyl}-2-phenylacetamide
CID 798461
4-tert-butyl-N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]benzamide
CID 5064069
(2E)-N-(2-hydroxyphenyl)-3-phenylprop-2-enamide
CID 5273475
Urea, 1-benzoyl-3-(o-hydroxyphenyl)-2-thio-
CID 872065
N-(((4-Hydroxyphenyl)amino)thioxomethyl)benzamide
CID 882379
2-chloro-N-[(2-hydroxyphenyl)carbamothioyl]benzamide
CID 884879
N-{[(2-hydroxy-5-isopropylphenyl)amino]carbonothioyl}-3-phenylpropanamide
CID 973818
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-methylbutanamide
CID 1789996
2-(cinnamoylamino)-N-(2-hydroxyphenyl)-3-phenylacrylamide
CID 2294537
(E)-N-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)prop-2-enamide
CID 71559653

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(2-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide (CID 786686) is (E)-N-[(2-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(2-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(2-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NC(=S)Nc1ccccc1O.
What is the InChIKey of (E)-N-[(2-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide?
The InChIKey is ZWVPZPGEROHVRY-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H14N2O2S/c19-14-9-5-4-8-13(14)17-16(21)18-15(20)11-10-12-6-2-1-3-7-12/h1-11,19H,(H2,17,18,20,21)/b11-10+.
What are the key properties of (E)-N-[(2-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide?
(E)-N-[(2-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 298.37 g/mol, XLogP of 2.92, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 786686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).