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

C14H12N4O5S2 — CID 4122371

IUPAC3-nitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide
SMILESNS(=O)(=O)c1cccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H12N4O5S2/c15-25(22,23)12-6-2-4-10(8-12)16-14(24)17-13(19)9-3-1-5-11(7-9)18(20)21/h1-8H,(H2,15,22,23)(H2,16,17,19,24)
InChIKeyIULSTWYXVCZOLW-UHFFFAOYSA-N
MW380.41 g/mol
LogP1.37
Rot. Bonds4

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

3-nitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide (PubChem CID 4122371) has the molecular formula C14H12N4O5S2 and a molecular weight of 380.41 g/mol. Its IUPAC name is 3-nitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide
PubChem CID4122371
Molecular FormulaC14H12N4O5S2
Molecular Weight380.41 g/mol
Exact Mass380.02
IUPAC Name3-nitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide
SMILESNS(=O)(=O)c1cccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H12N4O5S2/c15-25(22,23)12-6-2-4-10(8-12)16-14(24)17-13(19)9-3-1-5-11(7-9)18(20)21/h1-8H,(H2,15,22,23)(H2,16,17,19,24)
InChIKeyIULSTWYXVCZOLW-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
N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 780268
3-methyl-N-[(4 sulfamoylphenyl)carbamothioyl]benzamide
CID 905210
N-[3-(aminosulfonyl)phenyl]-3-nitrobenzamide
CID 2885800
N-(3-fluorophenyl)-N'-(3-nitrobenzoyl)thiourea
CID 4644221
N-[(3-sulfamoylphenyl)carbamothioyl]benzamide
CID 71498762
N-[({4-[(isopropylamino)sulfonyl]phenyl}amino)carbonothioyl]-3-nitrobenzamide
CID 2712328
N-(benzenesulfonamidocarbamothioyl)-4-nitrobenzamide
CID 3138395
4-nitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide
CID 71498310
N-[[4-(diaminomethylideneamino)sulfonylphenyl]carbamothioyl]benzamide
CID 1951685
4-[(3-nitrophenyl)sulfonylamino]-N-(3-sulfamoylphenyl)benzamide
CID 3455104
4-methyl-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 909228

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-nitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide (CID 4122371) is 3-nitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-nitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-nitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide is NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-nitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide?
The InChIKey is IULSTWYXVCZOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O5S2/c15-25(22,23)12-6-2-4-10(8-12)16-14(24)17-13(19)9-3-1-5-11(7-9)18(20)21/h1-8H,(H2,15,22,23)(H2,16,17,19,24).
What are the key properties of 3-nitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide?
3-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 3-nitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 4122371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).