N-(3,6-dihydro-2H-pyridine-1-carbothioyl)benzamide

C13H14N2OS — CID 5041295

IUPACN-(3,6-dihydro-2H-pyridine-1-carbothioyl)benzamide
SMILESO=C(NC(=S)N1CC=CCC1)c1ccccc1
InChIInChI=1S/C13H14N2OS/c16-12(11-7-3-1-4-8-11)14-13(17)15-9-5-2-6-10-15/h1-5,7-8H,6,9-10H2,(H,14,16,17)
InChIKeyRXEJNQQARADWAQ-UHFFFAOYSA-N
MW246.34 g/mol
LogP1.96
Rot. Bonds1

About N-(3,6-dihydro-2H-pyridine-1-carbothioyl)benzamide

N-(3,6-dihydro-2H-pyridine-1-carbothioyl)benzamide (PubChem CID 5041295) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is N-(3,6-dihydro-2H-pyridine-1-carbothioyl)benzamide.

Molecular Properties

Compound NameN-(3,6-dihydro-2H-pyridine-1-carbothioyl)benzamide
PubChem CID5041295
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC NameN-(3,6-dihydro-2H-pyridine-1-carbothioyl)benzamide
SMILESO=C(NC(=S)N1CC=CCC1)c1ccccc1
InChIInChI=1S/C13H14N2OS/c16-12(11-7-3-1-4-8-11)14-13(17)15-9-5-2-6-10-15/h1-5,7-8H,6,9-10H2,(H,14,16,17)
InChIKeyRXEJNQQARADWAQ-UHFFFAOYSA-N
XLogP1.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,6-dihydro-2H-pyridine-1-carbothioyl)benzamide?
The IUPAC name of N-(3,6-dihydro-2H-pyridine-1-carbothioyl)benzamide (CID 5041295) is N-(3,6-dihydro-2H-pyridine-1-carbothioyl)benzamide.
What is the SMILES notation for N-(3,6-dihydro-2H-pyridine-1-carbothioyl)benzamide?
The canonical SMILES for N-(3,6-dihydro-2H-pyridine-1-carbothioyl)benzamide is O=C(NC(=S)N1CC=CCC1)c1ccccc1.
What is the InChIKey of N-(3,6-dihydro-2H-pyridine-1-carbothioyl)benzamide?
The InChIKey is RXEJNQQARADWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c16-12(11-7-3-1-4-8-11)14-13(17)15-9-5-2-6-10-15/h1-5,7-8H,6,9-10H2,(H,14,16,17).
What are the key properties of N-(3,6-dihydro-2H-pyridine-1-carbothioyl)benzamide?
N-(3,6-dihydro-2H-pyridine-1-carbothioyl)benzamide has a molecular weight of 246.34 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,6-dihydro-2H-pyridine-1-carbothioyl)benzamide is sourced from PubChem (CID 5041295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).