2-(3-phenylpropanoylcarbamothioylamino)benzamide

C17H17N3O2S — CID 833399

IUPAC2-(3-phenylpropanoylcarbamothioylamino)benzamide
SMILESNC(=O)c1ccccc1NC(=S)NC(=O)CCc1ccccc1
InChIInChI=1S/C17H17N3O2S/c18-16(22)13-8-4-5-9-14(13)19-17(23)20-15(21)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,18,22)(H2,19,20,21,23)
InChIKeyDCEBIZOTKFOQPV-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.23
Rot. Bonds5

About 2-(3-phenylpropanoylcarbamothioylamino)benzamide

2-(3-phenylpropanoylcarbamothioylamino)benzamide (PubChem CID 833399) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-(3-phenylpropanoylcarbamothioylamino)benzamide.

Molecular Properties

Compound Name2-(3-phenylpropanoylcarbamothioylamino)benzamide
PubChem CID833399
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name2-(3-phenylpropanoylcarbamothioylamino)benzamide
SMILESNC(=O)c1ccccc1NC(=S)NC(=O)CCc1ccccc1
InChIInChI=1S/C17H17N3O2S/c18-16(22)13-8-4-5-9-14(13)19-17(23)20-15(21)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,18,22)(H2,19,20,21,23)
InChIKeyDCEBIZOTKFOQPV-UHFFFAOYSA-N
XLogP2.23
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.23
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 2-(3-phenylpropanoylcarbamothioylamino)benzamide?
The IUPAC name of 2-(3-phenylpropanoylcarbamothioylamino)benzamide (CID 833399) is 2-(3-phenylpropanoylcarbamothioylamino)benzamide.
What is the SMILES notation for 2-(3-phenylpropanoylcarbamothioylamino)benzamide?
The canonical SMILES for 2-(3-phenylpropanoylcarbamothioylamino)benzamide is NC(=O)c1ccccc1NC(=S)NC(=O)CCc1ccccc1.
What is the InChIKey of 2-(3-phenylpropanoylcarbamothioylamino)benzamide?
The InChIKey is DCEBIZOTKFOQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c18-16(22)13-8-4-5-9-14(13)19-17(23)20-15(21)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,18,22)(H2,19,20,21,23).
What are the key properties of 2-(3-phenylpropanoylcarbamothioylamino)benzamide?
2-(3-phenylpropanoylcarbamothioylamino)benzamide has a molecular weight of 327.41 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylpropanoylcarbamothioylamino)benzamide is sourced from PubChem (CID 833399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).