3,5-dinitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide

C14H11N5O7S2 — CID 90654786

IUPAC3,5-dinitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide
SMILESNS(=O)(=O)c1cccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H11N5O7S2/c15-28(25,26)12-3-1-2-9(6-12)16-14(27)17-13(20)8-4-10(18(21)22)7-11(5-8)19(23)24/h1-7H,(H2,15,25,26)(H2,16,17,20,27)
InChIKeyZDTGLFZWPQNQRX-UHFFFAOYSA-N
MW425.40 g/mol
LogP1.28
Rot. Bonds5

About 3,5-dinitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide

3,5-dinitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide (PubChem CID 90654786) has the molecular formula C14H11N5O7S2 and a molecular weight of 425.40 g/mol. Its IUPAC name is 3,5-dinitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide
PubChem CID90654786
Molecular FormulaC14H11N5O7S2
Molecular Weight425.40 g/mol
Exact Mass425.01
IUPAC Name3,5-dinitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide
SMILESNS(=O)(=O)c1cccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H11N5O7S2/c15-28(25,26)12-3-1-2-9(6-12)16-14(27)17-13(20)8-4-10(18(21)22)7-11(5-8)19(23)24/h1-7H,(H2,15,25,26)(H2,16,17,20,27)
InChIKeyZDTGLFZWPQNQRX-UHFFFAOYSA-N
XLogP1.28
TPSA187.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441
3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4504875
N-[(3,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide
CID 3337452
4-nitro-N-(3-sulfamoylphenyl)-1H-pyrrole-2-carboxamide
CID 60692132
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 4929027
N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 4923260
2-(4-nitrophenyl)sulfanyl-N-(3-sulfamoylphenyl)acetamide
CID 4593253
N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 17222089
3,5-dinitro-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide
CID 5057243
N-[3-(azepan-1-ylsulfonyl)phenyl]-3,5-dinitrobenzamide
CID 13098766
4-ethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 17099908
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-nitrobenzamide
CID 17232449

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide?
The IUPAC name of 3,5-dinitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide (CID 90654786) is 3,5-dinitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3,5-dinitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3,5-dinitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide is NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3,5-dinitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide?
The InChIKey is ZDTGLFZWPQNQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O7S2/c15-28(25,26)12-3-1-2-9(6-12)16-14(27)17-13(20)8-4-10(18(21)22)7-11(5-8)19(23)24/h1-7H,(H2,15,25,26)(H2,16,17,20,27).
What are the key properties of 3,5-dinitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide?
3,5-dinitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide has a molecular weight of 425.40 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 90654786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).