N-phenylpyridine-2-carbothioamide

C12H10N2S — CID 759327

IUPACN-phenylpyridine-2-carbothioamide
SMILESS=C(Nc1ccccc1)c1ccccn1
InChIInChI=1S/C12H10N2S/c15-12(11-8-4-5-9-13-11)14-10-6-2-1-3-7-10/h1-9H,(H,14,15)
InChIKeyHOMILEBHBIPJEZ-UHFFFAOYSA-N
MW214.29 g/mol
LogP2.87
Rot. Bonds2

About N-phenylpyridine-2-carbothioamide

N-phenylpyridine-2-carbothioamide (PubChem CID 759327) has the molecular formula C12H10N2S and a molecular weight of 214.29 g/mol. Its IUPAC name is N-phenylpyridine-2-carbothioamide.

Molecular Properties

Compound NameN-phenylpyridine-2-carbothioamide
PubChem CID759327
Molecular FormulaC12H10N2S
Molecular Weight214.29 g/mol
Exact Mass214.06
IUPAC NameN-phenylpyridine-2-carbothioamide
SMILESS=C(Nc1ccccc1)c1ccccn1
InChIInChI=1S/C12H10N2S/c15-12(11-8-4-5-9-13-11)14-10-6-2-1-3-7-10/h1-9H,(H,14,15)
InChIKeyHOMILEBHBIPJEZ-UHFFFAOYSA-N
XLogP2.87
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-phenylpyridine-2-carbothioamide?
The IUPAC name of N-phenylpyridine-2-carbothioamide (CID 759327) is N-phenylpyridine-2-carbothioamide.
What is the SMILES notation for N-phenylpyridine-2-carbothioamide?
The canonical SMILES for N-phenylpyridine-2-carbothioamide is S=C(Nc1ccccc1)c1ccccn1.
What is the InChIKey of N-phenylpyridine-2-carbothioamide?
The InChIKey is HOMILEBHBIPJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2S/c15-12(11-8-4-5-9-13-11)14-10-6-2-1-3-7-10/h1-9H,(H,14,15).
What are the key properties of N-phenylpyridine-2-carbothioamide?
N-phenylpyridine-2-carbothioamide has a molecular weight of 214.29 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenylpyridine-2-carbothioamide is sourced from PubChem (CID 759327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).