4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoic acid

C17H14N2O3S — CID 960740

IUPAC4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoic acid
SMILESO=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H14N2O3S/c20-15(11-6-12-4-2-1-3-5-12)19-17(23)18-14-9-7-13(8-10-14)16(21)22/h1-11H,(H,21,22)(H2,18,19,20,23)/b11-6+
InChIKeyAZWJKEWVFXUXEK-IZZDOVSWSA-N
MW326.38 g/mol
LogP2.91
Rot. Bonds4

About 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoic acid

4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoic acid (PubChem CID 960740) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoic acid
PubChem CID960740
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoic acid
SMILESO=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H14N2O3S/c20-15(11-6-12-4-2-1-3-5-12)19-17(23)18-14-9-7-13(8-10-14)16(21)22/h1-11H,(H,21,22)(H2,18,19,20,23)/b11-6+
InChIKeyAZWJKEWVFXUXEK-IZZDOVSWSA-N
XLogP2.91
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.91
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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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoic acid?
The IUPAC name of 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoic acid (CID 960740) is 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoic acid is O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoic acid?
The InChIKey is AZWJKEWVFXUXEK-IZZDOVSWSA-N. The full InChI is InChI=1S/C17H14N2O3S/c20-15(11-6-12-4-2-1-3-5-12)19-17(23)18-14-9-7-13(8-10-14)16(21)22/h1-11H,(H,21,22)(H2,18,19,20,23)/b11-6+.
What are the key properties of 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoic acid?
4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoic acid has a molecular weight of 326.38 g/mol, XLogP of 2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 960740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).