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

C13H10N4O3S — CID 837855

IUPAC4-nitro-N-(pyridin-2-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1ccccn1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H10N4O3S/c18-12(9-4-6-10(7-5-9)17(19)20)16-13(21)15-11-3-1-2-8-14-11/h1-8H,(H2,14,15,16,18,21)
InChIKeyKDCNTNXEHBRVFE-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.12
Rot. Bonds3

About 4-nitro-N-(pyridin-2-ylcarbamothioyl)benzamide

4-nitro-N-(pyridin-2-ylcarbamothioyl)benzamide (PubChem CID 837855) has the molecular formula C13H10N4O3S and a molecular weight of 302.31 g/mol. Its IUPAC name is 4-nitro-N-(pyridin-2-ylcarbamothioyl)benzamide.

Molecular Properties

Compound Name4-nitro-N-(pyridin-2-ylcarbamothioyl)benzamide
PubChem CID837855
Molecular FormulaC13H10N4O3S
Molecular Weight302.31 g/mol
Exact Mass302.05
IUPAC Name4-nitro-N-(pyridin-2-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1ccccn1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H10N4O3S/c18-12(9-4-6-10(7-5-9)17(19)20)16-13(21)15-11-3-1-2-8-14-11/h1-8H,(H2,14,15,16,18,21)
InChIKeyKDCNTNXEHBRVFE-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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Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(pyridin-2-ylcarbamothioyl)benzamide?
The IUPAC name of 4-nitro-N-(pyridin-2-ylcarbamothioyl)benzamide (CID 837855) is 4-nitro-N-(pyridin-2-ylcarbamothioyl)benzamide.
What is the SMILES notation for 4-nitro-N-(pyridin-2-ylcarbamothioyl)benzamide?
The canonical SMILES for 4-nitro-N-(pyridin-2-ylcarbamothioyl)benzamide is O=C(NC(=S)Nc1ccccn1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-(pyridin-2-ylcarbamothioyl)benzamide?
The InChIKey is KDCNTNXEHBRVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3S/c18-12(9-4-6-10(7-5-9)17(19)20)16-13(21)15-11-3-1-2-8-14-11/h1-8H,(H2,14,15,16,18,21).
What are the key properties of 4-nitro-N-(pyridin-2-ylcarbamothioyl)benzamide?
4-nitro-N-(pyridin-2-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 4-nitro-N-(pyridin-2-ylcarbamothioyl)benzamide is sourced from PubChem (CID 837855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).