3-(3-phenylpropanoylcarbamothioylamino)benzoic acid

C17H16N2O3S — CID 1302077

IUPAC3-(3-phenylpropanoylcarbamothioylamino)benzoic acid
SMILESO=C(CCc1ccccc1)NC(=S)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H16N2O3S/c20-15(10-9-12-5-2-1-3-6-12)19-17(23)18-14-8-4-7-13(11-14)16(21)22/h1-8,11H,9-10H2,(H,21,22)(H2,18,19,20,23)
InChIKeyCRBHSIPIXSOHGB-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.83
Rot. Bonds5

About 3-(3-phenylpropanoylcarbamothioylamino)benzoic acid

3-(3-phenylpropanoylcarbamothioylamino)benzoic acid (PubChem CID 1302077) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 3-(3-phenylpropanoylcarbamothioylamino)benzoic acid.

Molecular Properties

Compound Name3-(3-phenylpropanoylcarbamothioylamino)benzoic acid
PubChem CID1302077
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name3-(3-phenylpropanoylcarbamothioylamino)benzoic acid
SMILESO=C(CCc1ccccc1)NC(=S)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H16N2O3S/c20-15(10-9-12-5-2-1-3-6-12)19-17(23)18-14-8-4-7-13(11-14)16(21)22/h1-8,11H,9-10H2,(H,21,22)(H2,18,19,20,23)
InChIKeyCRBHSIPIXSOHGB-UHFFFAOYSA-N
XLogP2.83
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylpropanoylcarbamothioylamino)benzoic acid?
The IUPAC name of 3-(3-phenylpropanoylcarbamothioylamino)benzoic acid (CID 1302077) is 3-(3-phenylpropanoylcarbamothioylamino)benzoic acid.
What is the SMILES notation for 3-(3-phenylpropanoylcarbamothioylamino)benzoic acid?
The canonical SMILES for 3-(3-phenylpropanoylcarbamothioylamino)benzoic acid is O=C(CCc1ccccc1)NC(=S)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(3-phenylpropanoylcarbamothioylamino)benzoic acid?
The InChIKey is CRBHSIPIXSOHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c20-15(10-9-12-5-2-1-3-6-12)19-17(23)18-14-8-4-7-13(11-14)16(21)22/h1-8,11H,9-10H2,(H,21,22)(H2,18,19,20,23).
What are the key properties of 3-(3-phenylpropanoylcarbamothioylamino)benzoic acid?
3-(3-phenylpropanoylcarbamothioylamino)benzoic acid has a molecular weight of 328.39 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylpropanoylcarbamothioylamino)benzoic acid is sourced from PubChem (CID 1302077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).