N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-nitrobenzamide

C16H16N4O5S2 — CID 3316580

IUPACN-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-nitrobenzamide
SMILESCN(C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H16N4O5S2/c1-19(2)27(24,25)12-9-7-11(8-10-12)17-16(26)18-15(21)13-5-3-4-6-14(13)20(22)23/h3-10H,1-2H3,(H2,17,18,21,26)
InChIKeyBDIMOMLZUHPNQE-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.97
Rot. Bonds5

About N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-nitrobenzamide

N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-nitrobenzamide (PubChem CID 3316580) has the molecular formula C16H16N4O5S2 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-nitrobenzamide
PubChem CID3316580
Molecular FormulaC16H16N4O5S2
Molecular Weight408.46 g/mol
Exact Mass408.06
IUPAC NameN-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-nitrobenzamide
SMILESCN(C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H16N4O5S2/c1-19(2)27(24,25)12-9-7-11(8-10-12)17-16(26)18-15(21)13-5-3-4-6-14(13)20(22)23/h3-10H,1-2H3,(H2,17,18,21,26)
InChIKeyBDIMOMLZUHPNQE-UHFFFAOYSA-N
XLogP1.97
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.97
H-Bond Donors ≤ 52
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

2-nitro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17339969
N-[(4-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 882509
N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17194228
2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide
CID 11981700
N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 4942610
N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628447
N-[(4-hexoxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 4939449
N-[(4-bromophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide
CID 1345056
2-nitro-N-(pyridin-3-ylcarbamothioyl)benzamide
CID 883119
2-chloro-4-[(2-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2297065
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17199291
2-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089793

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-nitrobenzamide?
The IUPAC name of N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-nitrobenzamide (CID 3316580) is N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-nitrobenzamide.
What is the SMILES notation for N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-nitrobenzamide?
The canonical SMILES for N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-nitrobenzamide is CN(C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-nitrobenzamide?
The InChIKey is BDIMOMLZUHPNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O5S2/c1-19(2)27(24,25)12-9-7-11(8-10-12)17-16(26)18-15(21)13-5-3-4-6-14(13)20(22)23/h3-10H,1-2H3,(H2,17,18,21,26).
What are the key properties of N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-nitrobenzamide?
N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-nitrobenzamide has a molecular weight of 408.46 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-nitrobenzamide is sourced from PubChem (CID 3316580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).