(E)-3-(4-fluorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide

C16H13FN2O2S — CID 773768

IUPAC(E)-3-(4-fluorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NC(=S)Nc1ccccc1O
InChIInChI=1S/C16H13FN2O2S/c17-12-8-5-11(6-9-12)7-10-15(21)19-16(22)18-13-3-1-2-4-14(13)20/h1-10,20H,(H2,18,19,21,22)/b10-7+
InChIKeyQTFYEZQJZCOOLL-JXMROGBWSA-N
MW316.36 g/mol
LogP3.06
Rot. Bonds3

About (E)-3-(4-fluorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide

(E)-3-(4-fluorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide (PubChem CID 773768) has the molecular formula C16H13FN2O2S and a molecular weight of 316.36 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide
PubChem CID773768
Molecular FormulaC16H13FN2O2S
Molecular Weight316.36 g/mol
Exact Mass316.07
IUPAC Name(E)-3-(4-fluorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NC(=S)Nc1ccccc1O
InChIInChI=1S/C16H13FN2O2S/c17-12-8-5-11(6-9-12)7-10-15(21)19-16(22)18-13-3-1-2-4-14(13)20/h1-10,20H,(H2,18,19,21,22)/b10-7+
InChIKeyQTFYEZQJZCOOLL-JXMROGBWSA-N
XLogP3.06
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.06
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

NS-1643
CID 10177784
1-Benzoyl-3-(2-hydroxy-phenyl)-urea
CID 1092635
(E)-N-[(2-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786686
(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
N-{[(2-hydroxy-5-isopropylphenyl)amino]carbonothioyl}-3-phenylpropanamide
CID 973818
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-methylbutanamide
CID 1789996
(E)-N-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)prop-2-enamide
CID 71559653
(E)-N-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 71559898
N-{[(2-hydroxy-4-methylphenyl)amino]carbonothioyl}-2-phenylacetamide
CID 884131
(E)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 884878

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide (CID 773768) is (E)-3-(4-fluorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)NC(=S)Nc1ccccc1O.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide?
The InChIKey is QTFYEZQJZCOOLL-JXMROGBWSA-N. The full InChI is InChI=1S/C16H13FN2O2S/c17-12-8-5-11(6-9-12)7-10-15(21)19-16(22)18-13-3-1-2-4-14(13)20/h1-10,20H,(H2,18,19,21,22)/b10-7+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide has a molecular weight of 316.36 g/mol, XLogP of 3.06, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 773768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).