N-(pyridin-2-ylcarbamothioyl)benzamide

C13H11N3OS — CID 708470

IUPACN-(pyridin-2-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1ccccn1)c1ccccc1
InChIInChI=1S/C13H11N3OS/c17-12(10-6-2-1-3-7-10)16-13(18)15-11-8-4-5-9-14-11/h1-9H,(H2,14,15,16,17,18)
InChIKeyPNBLAGJAUXZQTL-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.21
Rot. Bonds2

About N-(pyridin-2-ylcarbamothioyl)benzamide

N-(pyridin-2-ylcarbamothioyl)benzamide (PubChem CID 708470) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is N-(pyridin-2-ylcarbamothioyl)benzamide.

Molecular Properties

Compound NameN-(pyridin-2-ylcarbamothioyl)benzamide
PubChem CID708470
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC NameN-(pyridin-2-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1ccccn1)c1ccccc1
InChIInChI=1S/C13H11N3OS/c17-12(10-6-2-1-3-7-10)16-13(18)15-11-8-4-5-9-14-11/h1-9H,(H2,14,15,16,17,18)
InChIKeyPNBLAGJAUXZQTL-UHFFFAOYSA-N
XLogP2.21
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(pyridin-2-ylcarbamothioyl)benzamide?
The IUPAC name of N-(pyridin-2-ylcarbamothioyl)benzamide (CID 708470) is N-(pyridin-2-ylcarbamothioyl)benzamide.
What is the SMILES notation for N-(pyridin-2-ylcarbamothioyl)benzamide?
The canonical SMILES for N-(pyridin-2-ylcarbamothioyl)benzamide is O=C(NC(=S)Nc1ccccn1)c1ccccc1.
What is the InChIKey of N-(pyridin-2-ylcarbamothioyl)benzamide?
The InChIKey is PNBLAGJAUXZQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c17-12(10-6-2-1-3-7-10)16-13(18)15-11-8-4-5-9-14-11/h1-9H,(H2,14,15,16,17,18).
What are the key properties of N-(pyridin-2-ylcarbamothioyl)benzamide?
N-(pyridin-2-ylcarbamothioyl)benzamide has a molecular weight of 257.32 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-2-ylcarbamothioyl)benzamide is sourced from PubChem (CID 708470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).