N-[2-(N'-benzoylcarbamimidoyl)-3-oxobutanethioyl]benzamide

C19H17N3O3S — CID 90839544

IUPACN-[2-(N'-benzoylcarbamimidoyl)-3-oxobutanethioyl]benzamide
SMILESCC(=O)C(C(=S)NC(=O)c1ccccc1)/C(N)=N/C(=O)c1ccccc1
InChIInChI=1S/C19H17N3O3S/c1-12(23)15(16(20)21-17(24)13-8-4-2-5-9-13)19(26)22-18(25)14-10-6-3-7-11-14/h2-11,15H,1H3,(H2,20,21,24)(H,22,25,26)
InChIKeyQUHXWHCMOLITSN-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.15
Rot. Bonds5

About N-[2-(N'-benzoylcarbamimidoyl)-3-oxobutanethioyl]benzamide

N-[2-(N'-benzoylcarbamimidoyl)-3-oxobutanethioyl]benzamide (PubChem CID 90839544) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is N-[2-(N'-benzoylcarbamimidoyl)-3-oxobutanethioyl]benzamide.

Molecular Properties

Compound NameN-[2-(N'-benzoylcarbamimidoyl)-3-oxobutanethioyl]benzamide
PubChem CID90839544
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC NameN-[2-(N'-benzoylcarbamimidoyl)-3-oxobutanethioyl]benzamide
SMILESCC(=O)C(C(=S)NC(=O)c1ccccc1)/C(N)=N/C(=O)c1ccccc1
InChIInChI=1S/C19H17N3O3S/c1-12(23)15(16(20)21-17(24)13-8-4-2-5-9-13)19(26)22-18(25)14-10-6-3-7-11-14/h2-11,15H,1H3,(H2,20,21,24)(H,22,25,26)
InChIKeyQUHXWHCMOLITSN-UHFFFAOYSA-N
XLogP2.15
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(N'-benzoylcarbamimidoyl)-3-oxobutanethioyl]benzamide?
The IUPAC name of N-[2-(N'-benzoylcarbamimidoyl)-3-oxobutanethioyl]benzamide (CID 90839544) is N-[2-(N'-benzoylcarbamimidoyl)-3-oxobutanethioyl]benzamide.
What is the SMILES notation for N-[2-(N'-benzoylcarbamimidoyl)-3-oxobutanethioyl]benzamide?
The canonical SMILES for N-[2-(N'-benzoylcarbamimidoyl)-3-oxobutanethioyl]benzamide is CC(=O)C(C(=S)NC(=O)c1ccccc1)/C(N)=N/C(=O)c1ccccc1.
What is the InChIKey of N-[2-(N'-benzoylcarbamimidoyl)-3-oxobutanethioyl]benzamide?
The InChIKey is QUHXWHCMOLITSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-12(23)15(16(20)21-17(24)13-8-4-2-5-9-13)19(26)22-18(25)14-10-6-3-7-11-14/h2-11,15H,1H3,(H2,20,21,24)(H,22,25,26).
What are the key properties of N-[2-(N'-benzoylcarbamimidoyl)-3-oxobutanethioyl]benzamide?
N-[2-(N'-benzoylcarbamimidoyl)-3-oxobutanethioyl]benzamide has a molecular weight of 367.43 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N'-benzoylcarbamimidoyl)-3-oxobutanethioyl]benzamide is sourced from PubChem (CID 90839544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).