4-nitro-N-[(pentanoylamino)carbamothioyl]benzamide

C13H16N4O4S — CID 3138340

IUPAC4-nitro-N-[(pentanoylamino)carbamothioyl]benzamide
SMILESCCCCC(=O)NNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N4O4S/c1-2-3-4-11(18)15-16-13(22)14-12(19)9-5-7-10(8-6-9)17(20)21/h5-8H,2-4H2,1H3,(H,15,18)(H2,14,16,19,22)
InChIKeyDZNNYKSTICIHAR-UHFFFAOYSA-N
MW324.36 g/mol
LogP1.42
Rot. Bonds5

About 4-nitro-N-[(pentanoylamino)carbamothioyl]benzamide

4-nitro-N-[(pentanoylamino)carbamothioyl]benzamide (PubChem CID 3138340) has the molecular formula C13H16N4O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is 4-nitro-N-[(pentanoylamino)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[(pentanoylamino)carbamothioyl]benzamide
PubChem CID3138340
Molecular FormulaC13H16N4O4S
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC Name4-nitro-N-[(pentanoylamino)carbamothioyl]benzamide
SMILESCCCCC(=O)NNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N4O4S/c1-2-3-4-11(18)15-16-13(22)14-12(19)9-5-7-10(8-6-9)17(20)21/h5-8H,2-4H2,1H3,(H,15,18)(H2,14,16,19,22)
InChIKeyDZNNYKSTICIHAR-UHFFFAOYSA-N
XLogP1.42
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 51.42
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 4-nitro-N-[(pentanoylamino)carbamothioyl]benzamide?
The IUPAC name of 4-nitro-N-[(pentanoylamino)carbamothioyl]benzamide (CID 3138340) is 4-nitro-N-[(pentanoylamino)carbamothioyl]benzamide.
What is the SMILES notation for 4-nitro-N-[(pentanoylamino)carbamothioyl]benzamide?
The canonical SMILES for 4-nitro-N-[(pentanoylamino)carbamothioyl]benzamide is CCCCC(=O)NNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[(pentanoylamino)carbamothioyl]benzamide?
The InChIKey is DZNNYKSTICIHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4S/c1-2-3-4-11(18)15-16-13(22)14-12(19)9-5-7-10(8-6-9)17(20)21/h5-8H,2-4H2,1H3,(H,15,18)(H2,14,16,19,22).
What are the key properties of 4-nitro-N-[(pentanoylamino)carbamothioyl]benzamide?
4-nitro-N-[(pentanoylamino)carbamothioyl]benzamide has a molecular weight of 324.36 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(pentanoylamino)carbamothioyl]benzamide is sourced from PubChem (CID 3138340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).