(E)-3-[3-[(2-fluorobenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid

C17H13FN2O3S — CID 91682964

IUPAC(E)-3-[3-[(2-fluorobenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(NC(=S)NC(=O)c2ccccc2F)c1
InChIInChI=1S/C17H13FN2O3S/c18-14-7-2-1-6-13(14)16(23)20-17(24)19-12-5-3-4-11(10-12)8-9-15(21)22/h1-10H,(H,21,22)(H2,19,20,23,24)/b9-8+
InChIKeyIUIJXRIQWGHWCL-CMDGGOBGSA-N
MW344.37 g/mol
LogP3.05
Rot. Bonds4

About (E)-3-[3-[(2-fluorobenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid

(E)-3-[3-[(2-fluorobenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid (PubChem CID 91682964) has the molecular formula C17H13FN2O3S and a molecular weight of 344.37 g/mol. Its IUPAC name is (E)-3-[3-[(2-fluorobenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(2-fluorobenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid
PubChem CID91682964
Molecular FormulaC17H13FN2O3S
Molecular Weight344.37 g/mol
Exact Mass344.06
IUPAC Name(E)-3-[3-[(2-fluorobenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(NC(=S)NC(=O)c2ccccc2F)c1
InChIInChI=1S/C17H13FN2O3S/c18-14-7-2-1-6-13(14)16(23)20-17(24)19-12-5-3-4-11(10-12)8-9-15(21)22/h1-10H,(H,21,22)(H2,19,20,23,24)/b9-8+
InChIKeyIUIJXRIQWGHWCL-CMDGGOBGSA-N
XLogP3.05
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(acetylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91682939
(E)-3-[3-(butanoylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91682943
(E)-3-[4-[(2-fluorobenzoyl)amino]phenyl]prop-2-enoic acid
CID 43411613
(E)-3-[3-(cyclohexanecarbonylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91688623
N-[(3,4-dimethylphenyl)carbamothioyl]-2-fluorobenzamide
CID 881377
2-fluoro-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17231666
(E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 54788707
2-fluoro-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17133406
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-2-fluorobenzamide
CID 888685
(E)-3-[3-[(2,5-dichlorobenzoyl)amino]phenyl]prop-2-enoic acid
CID 91682890
N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-2-fluorobenzamide
CID 17199235
4-[(2-fluorobenzoyl)carbamothioylamino]benzoate
CID 7316472

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2-fluorobenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(2-fluorobenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid (CID 91682964) is (E)-3-[3-[(2-fluorobenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(2-fluorobenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(2-fluorobenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(NC(=S)NC(=O)c2ccccc2F)c1.
What is the InChIKey of (E)-3-[3-[(2-fluorobenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid?
The InChIKey is IUIJXRIQWGHWCL-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H13FN2O3S/c18-14-7-2-1-6-13(14)16(23)20-17(24)19-12-5-3-4-11(10-12)8-9-15(21)22/h1-10H,(H,21,22)(H2,19,20,23,24)/b9-8+.
What are the key properties of (E)-3-[3-[(2-fluorobenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid?
(E)-3-[3-[(2-fluorobenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid has a molecular weight of 344.37 g/mol, XLogP of 3.05, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2-fluorobenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 91682964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).