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

C14H12N4O5S2 — CID 3476048

IUPAC4-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
SMILESNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H12N4O5S2/c15-25(22,23)12-7-3-10(4-8-12)16-14(24)17-13(19)9-1-5-11(6-2-9)18(20)21/h1-8H,(H2,15,22,23)(H2,16,17,19,24)
InChIKeyVTQFCLNJYSQGAY-UHFFFAOYSA-N
MW380.41 g/mol
LogP1.37
Rot. Bonds4

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

4-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide (PubChem CID 3476048) has the molecular formula C14H12N4O5S2 and a molecular weight of 380.41 g/mol. Its IUPAC name is 4-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
PubChem CID3476048
Molecular FormulaC14H12N4O5S2
Molecular Weight380.41 g/mol
Exact Mass380.02
IUPAC Name4-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
SMILESNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H12N4O5S2/c15-25(22,23)12-7-3-10(4-8-12)16-14(24)17-13(19)9-1-5-11(6-2-9)18(20)21/h1-8H,(H2,15,22,23)(H2,16,17,19,24)
InChIKeyVTQFCLNJYSQGAY-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-(3-(4-Acetylphenyl)ureido)benzenesulfonamide
CID 27870796
4-[[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 168283940
1-(4-Acetylphenyl)-3-[(4-nitrophenyl)sulfonylamino]urea
CID 2207232
3-nitro-N-[(3-sulfamoylanilino)-sulfanylidenemethyl]benzamide
CID 4122371
N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 780268
3-methyl-N-[(4 sulfamoylphenyl)carbamothioyl]benzamide
CID 905210
4-{[(benzoylamino)carbothioyl]amino}-N-methyl-N-phenylbenzenesulfonamide
CID 1226740
N-[(3-sulfamoylphenyl)carbamothioyl]benzamide
CID 71498762
4-Nitro-N-[4-(pyrrolidine-1-sulfonyl)-phenyl]-benzamide
CID 1011654
N-[({4-[(acetylamino)sulfonyl]phenyl}amino)carbonothioyl]-2-phenylacetamide
CID 1303104
N-[3-[4-(dimethylsulfamoyl)anilino]-3-oxopropyl]-4-nitrobenzamide
CID 2672826
N-[4-(dimethylsulfamoyl)phenyl]-4-nitrobenzamide
CID 2672860

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide (CID 3476048) is 4-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide is NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide?
The InChIKey is VTQFCLNJYSQGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O5S2/c15-25(22,23)12-7-3-10(4-8-12)16-14(24)17-13(19)9-1-5-11(6-2-9)18(20)21/h1-8H,(H2,15,22,23)(H2,16,17,19,24).
What are the key properties of 4-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide?
4-nitro-N-[(4-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-[(4-sulfamoylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 3476048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).