2-nitro-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide

C17H16N4O4S — CID 5172195

IUPAC2-nitro-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide
SMILESCCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H16N4O4S/c1-2-15(22)20-17(26)19-12-9-7-11(8-10-12)18-16(23)13-5-3-4-6-14(13)21(24)25/h3-10H,2H2,1H3,(H,18,23)(H2,19,20,22,26)
InChIKeySTAOSQKFWGJYGM-UHFFFAOYSA-N
MW372.41 g/mol
LogP3.07
Rot. Bonds5

About 2-nitro-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide

2-nitro-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide (PubChem CID 5172195) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is 2-nitro-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide.

Molecular Properties

Compound Name2-nitro-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide
PubChem CID5172195
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC Name2-nitro-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide
SMILESCCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H16N4O4S/c1-2-15(22)20-17(26)19-12-9-7-11(8-10-12)18-16(23)13-5-3-4-6-14(13)21(24)25/h3-10H,2H2,1H3,(H,18,23)(H2,19,20,22,26)
InChIKeySTAOSQKFWGJYGM-UHFFFAOYSA-N
XLogP3.07
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide?
The IUPAC name of 2-nitro-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide (CID 5172195) is 2-nitro-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide.
What is the SMILES notation for 2-nitro-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide?
The canonical SMILES for 2-nitro-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide is CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-nitro-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide?
The InChIKey is STAOSQKFWGJYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S/c1-2-15(22)20-17(26)19-12-9-7-11(8-10-12)18-16(23)13-5-3-4-6-14(13)21(24)25/h3-10H,2H2,1H3,(H,18,23)(H2,19,20,22,26).
What are the key properties of 2-nitro-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide?
2-nitro-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide has a molecular weight of 372.41 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide is sourced from PubChem (CID 5172195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).