3-nitro-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide

C21H23N5O4S — CID 2944124

IUPAC3-nitro-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H23N5O4S/c1-2-19(27)25-12-10-24(11-13-25)18-9-4-3-8-17(18)22-21(31)23-20(28)15-6-5-7-16(14-15)26(29)30/h3-9,14H,2,10-13H2,1H3,(H2,22,23,28,31)
InChIKeyMOBLNHJUDWDHKP-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.78
Rot. Bonds5

About 3-nitro-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide

3-nitro-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide (PubChem CID 2944124) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is 3-nitro-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
PubChem CID2944124
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name3-nitro-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H23N5O4S/c1-2-19(27)25-12-10-24(11-13-25)18-9-4-3-8-17(18)22-21(31)23-20(28)15-6-5-7-16(14-15)26(29)30/h3-9,14H,2,10-13H2,1H3,(H2,22,23,28,31)
InChIKeyMOBLNHJUDWDHKP-UHFFFAOYSA-N
XLogP2.78
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-nitro-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-nitro-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide (CID 2944124) is 3-nitro-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-nitro-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-nitro-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide is CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 3-nitro-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is MOBLNHJUDWDHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-2-19(27)25-12-10-24(11-13-25)18-9-4-3-8-17(18)22-21(31)23-20(28)15-6-5-7-16(14-15)26(29)30/h3-9,14H,2,10-13H2,1H3,(H2,22,23,28,31).
What are the key properties of 3-nitro-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
3-nitro-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 441.51 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 2944124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).