N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrobenzamide

C22H20N4O5S2 — CID 4628963

IUPACN-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrobenzamide
SMILESCc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c1
InChIInChI=1S/C22H20N4O5S2/c1-14-10-15(2)12-18(11-14)25-33(30,31)20-8-6-17(7-9-20)23-22(32)24-21(27)16-4-3-5-19(13-16)26(28)29/h3-13,25H,1-2H3,(H2,23,24,27,32)
InChIKeyQEVRWLSINYPRIZ-UHFFFAOYSA-N
MW484.56 g/mol
LogP4.14
Rot. Bonds6

About N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrobenzamide

N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrobenzamide (PubChem CID 4628963) has the molecular formula C22H20N4O5S2 and a molecular weight of 484.56 g/mol. Its IUPAC name is N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrobenzamide
PubChem CID4628963
Molecular FormulaC22H20N4O5S2
Molecular Weight484.56 g/mol
Exact Mass484.09
IUPAC NameN-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrobenzamide
SMILESCc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c1
InChIInChI=1S/C22H20N4O5S2/c1-14-10-15(2)12-18(11-14)25-33(30,31)20-8-6-17(7-9-20)23-22(32)24-21(27)16-4-3-5-19(13-16)26(28)29/h3-13,25H,1-2H3,(H2,23,24,27,32)
InChIKeyQEVRWLSINYPRIZ-UHFFFAOYSA-N
XLogP4.14
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.14
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

3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441
3-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3376202
2-methyl-N-[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]benzamide
CID 17251724
N-[2-[4-[(4-methylphenyl)sulfonylamino]anilino]-2-oxoethyl]-3-nitrobenzamide
CID 55346094
3-bromo-4-tert-butyl-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 5120786
2-chloro-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4627199
N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]-3-methylbenzamide
CID 1013069
N-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720
N-[(2,3-dimethylphenyl)carbamothioyl]-3-nitrobenzamide
CID 4023124
3-bromo-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 54791735
3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4504875
N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 54783047

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrobenzamide?
The IUPAC name of N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrobenzamide (CID 4628963) is N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrobenzamide?
The canonical SMILES for N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrobenzamide is Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c1.
What is the InChIKey of N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrobenzamide?
The InChIKey is QEVRWLSINYPRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5S2/c1-14-10-15(2)12-18(11-14)25-33(30,31)20-8-6-17(7-9-20)23-22(32)24-21(27)16-4-3-5-19(13-16)26(28)29/h3-13,25H,1-2H3,(H2,23,24,27,32).
What are the key properties of N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrobenzamide?
N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrobenzamide has a molecular weight of 484.56 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 4628963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).