3-nitro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide

C17H18N4O5S2 — CID 2712328

IUPAC3-nitro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18N4O5S2/c1-11(2)20-28(25,26)15-8-6-13(7-9-15)18-17(27)19-16(22)12-4-3-5-14(10-12)21(23)24/h3-11,20H,1-2H3,(H2,18,19,22,27)
InChIKeyRFMPWFWZVBCNTQ-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.41
Rot. Bonds6

About 3-nitro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide

3-nitro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 2712328) has the molecular formula C17H18N4O5S2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 3-nitro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
PubChem CID2712328
Molecular FormulaC17H18N4O5S2
Molecular Weight422.49 g/mol
Exact Mass422.07
IUPAC Name3-nitro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18N4O5S2/c1-11(2)20-28(25,26)15-8-6-13(7-9-15)18-17(27)19-16(22)12-4-3-5-14(10-12)21(23)24/h3-11,20H,1-2H3,(H2,18,19,22,27)
InChIKeyRFMPWFWZVBCNTQ-UHFFFAOYSA-N
XLogP2.41
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.41
H-Bond Donors ≤ 53
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-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-nitro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide (CID 2712328) is 3-nitro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-nitro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-nitro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide is CC(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-nitro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is RFMPWFWZVBCNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5S2/c1-11(2)20-28(25,26)15-8-6-13(7-9-15)18-17(27)19-16(22)12-4-3-5-14(10-12)21(23)24/h3-11,20H,1-2H3,(H2,18,19,22,27).
What are the key properties of 3-nitro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
3-nitro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 422.49 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 2712328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).