2-nitro-N-(pyridin-3-ylcarbamothioyl)benzamide

C13H10N4O3S — CID 883119

IUPAC2-nitro-N-(pyridin-3-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1cccnc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H10N4O3S/c18-12(10-5-1-2-6-11(10)17(19)20)16-13(21)15-9-4-3-7-14-8-9/h1-8H,(H2,15,16,18,21)
InChIKeyHWTNKQDJSPZLEU-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.12
Rot. Bonds3

About 2-nitro-N-(pyridin-3-ylcarbamothioyl)benzamide

2-nitro-N-(pyridin-3-ylcarbamothioyl)benzamide (PubChem CID 883119) has the molecular formula C13H10N4O3S and a molecular weight of 302.31 g/mol. Its IUPAC name is 2-nitro-N-(pyridin-3-ylcarbamothioyl)benzamide.

Molecular Properties

Compound Name2-nitro-N-(pyridin-3-ylcarbamothioyl)benzamide
PubChem CID883119
Molecular FormulaC13H10N4O3S
Molecular Weight302.31 g/mol
Exact Mass302.05
IUPAC Name2-nitro-N-(pyridin-3-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1cccnc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H10N4O3S/c18-12(10-5-1-2-6-11(10)17(19)20)16-13(21)15-9-4-3-7-14-8-9/h1-8H,(H2,15,16,18,21)
InChIKeyHWTNKQDJSPZLEU-UHFFFAOYSA-N
XLogP2.12
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide
CID 11981700
N-[3-[(2-nitrobenzoyl)amino]phenyl]pyridine-3-carboxamide
CID 39679512
N-[(2-bromophenyl)carbamothioyl]-2-nitrobenzamide
CID 2207930
N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17194228
N-[(4-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 882509
N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 3316580
2-nitro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17339969
2-chloro-4-[(2-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2297065
N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide
CID 26164901
N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17079846
2-nitro-N-pyridin-4-ylbenzamide
CID 766646
2-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 924125

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(pyridin-3-ylcarbamothioyl)benzamide?
The IUPAC name of 2-nitro-N-(pyridin-3-ylcarbamothioyl)benzamide (CID 883119) is 2-nitro-N-(pyridin-3-ylcarbamothioyl)benzamide.
What is the SMILES notation for 2-nitro-N-(pyridin-3-ylcarbamothioyl)benzamide?
The canonical SMILES for 2-nitro-N-(pyridin-3-ylcarbamothioyl)benzamide is O=C(NC(=S)Nc1cccnc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-(pyridin-3-ylcarbamothioyl)benzamide?
The InChIKey is HWTNKQDJSPZLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3S/c18-12(10-5-1-2-6-11(10)17(19)20)16-13(21)15-9-4-3-7-14-8-9/h1-8H,(H2,15,16,18,21).
What are the key properties of 2-nitro-N-(pyridin-3-ylcarbamothioyl)benzamide?
2-nitro-N-(pyridin-3-ylcarbamothioyl)benzamide has a molecular weight of 302.31 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(pyridin-3-ylcarbamothioyl)benzamide is sourced from PubChem (CID 883119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).