4-nitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide

C14H12N4O5S2 — CID 71498310

IUPAC4-nitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide
SMILESNS(=O)(=O)c1cccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H12N4O5S2/c15-25(22,23)12-3-1-2-10(8-12)16-14(24)17-13(19)9-4-6-11(7-5-9)18(20)21/h1-8H,(H2,15,22,23)(H2,16,17,19,24)
InChIKeyROYDNDHSEWMZDS-UHFFFAOYSA-N
MW380.41 g/mol
LogP1.37
Rot. Bonds4

About 4-nitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide

4-nitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide (PubChem CID 71498310) has the molecular formula C14H12N4O5S2 and a molecular weight of 380.41 g/mol. Its IUPAC name is 4-nitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide
PubChem CID71498310
Molecular FormulaC14H12N4O5S2
Molecular Weight380.41 g/mol
Exact Mass380.02
IUPAC Name4-nitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide
SMILESNS(=O)(=O)c1cccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H12N4O5S2/c15-25(22,23)12-3-1-2-10(8-12)16-14(24)17-13(19)9-4-6-11(7-5-9)18(20)21/h1-8H,(H2,15,22,23)(H2,16,17,19,24)
InChIKeyROYDNDHSEWMZDS-UHFFFAOYSA-N
XLogP1.37
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 51.37
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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Related Compounds

4-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 3476048
3-[[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 168278371
3-nitro-N-[(3-sulfamoylanilino)-sulfanylidenemethyl]benzamide
CID 4122371
N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 780268
N-[3-(aminosulfonyl)phenyl]-3-nitrobenzamide
CID 2885800
1-(4-Acetylphenyl)-3-(3-sulfamoylphenyl)urea
CID 38159448
N-[(3-sulfamoylphenyl)carbamothioyl]benzamide
CID 71498762
Saccharin derivative, 6m
CID 60150401
Saccharin derivative, 6o
CID 60150403
Saccharin derivative, 6r
CID 60150404
Saccharin derivative, 6q
CID 70683254
N-[4-(dimethylsulfamoyl)phenyl]-4-nitrobenzamide
CID 2672860

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-nitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide (CID 71498310) is 4-nitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-nitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-nitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide is NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 4-nitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide?
The InChIKey is ROYDNDHSEWMZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O5S2/c15-25(22,23)12-3-1-2-10(8-12)16-14(24)17-13(19)9-4-6-11(7-5-9)18(20)21/h1-8H,(H2,15,22,23)(H2,16,17,19,24).
What are the key properties of 4-nitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide?
4-nitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide has a molecular weight of 380.41 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 71498310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).