2-phenylpyridine-3-carbothialdehyde

C12H9NS — CID 154490649

IUPAC2-phenylpyridine-3-carbothialdehyde
SMILESS=Cc1cccnc1-c1ccccc1
InChIInChI=1S/C12H9NS/c14-9-11-7-4-8-13-12(11)10-5-2-1-3-6-10/h1-9H
InChIKeyVKSRGPURLQMNLE-UHFFFAOYSA-N
MW199.28 g/mol
LogP3.10
Rot. Bonds2

About 2-phenylpyridine-3-carbothialdehyde

2-phenylpyridine-3-carbothialdehyde (PubChem CID 154490649) has the molecular formula C12H9NS and a molecular weight of 199.28 g/mol. Its IUPAC name is 2-phenylpyridine-3-carbothialdehyde.

Molecular Properties

Compound Name2-phenylpyridine-3-carbothialdehyde
PubChem CID154490649
Molecular FormulaC12H9NS
Molecular Weight199.28 g/mol
Exact Mass199.05
IUPAC Name2-phenylpyridine-3-carbothialdehyde
SMILESS=Cc1cccnc1-c1ccccc1
InChIInChI=1S/C12H9NS/c14-9-11-7-4-8-13-12(11)10-5-2-1-3-6-10/h1-9H
InChIKeyVKSRGPURLQMNLE-UHFFFAOYSA-N
XLogP3.10
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2-phenyl-3-pyridinyl)methanimine
CID 90856278
2-phenyl-3-[2-[2-(2-phenyl-3-pyridinyl)phenyl]phenyl]pyridine
CID 58947757
3-[(E)-hept-1-enyl]-2-phenylpyridine
CID 23657471
2-(2-phenyl-3-pyridinyl)pyrimidine
CID 58421043
2-(2-phenyl-3-pyridinyl)acetaldehyde
CID 159707557
2-(4-bromophenyl)pyridine-3-carbaldehyde
CID 82380052
1,1'-biphenyl;2,3-dipyridin-2-ylpyridine
CID 67006222
2,3-diphenylpyrazine;pyridine
CID 175017097
2-(3-phenyl-2-pyridinyl)pyrimidine
CID 67877581
[(E)-2-[2-[3-[3-[(E)-2-diphenylboranyl-2-phenylethenyl]-2-pyridinyl]phenyl]-3-pyridinyl]-1-phenylethenyl]-diphenylborane
CID 140561966
N-[[2-(4-methylphenyl)-3-pyridinyl]methylidene]hydroxylamine
CID 142575037
3-phenyl-2-[2-[2-[2-(3-phenyl-2-pyridinyl)ethenyl]phenyl]ethenyl]pyridine
CID 58251370

Frequently Asked Questions

What is the IUPAC name of 2-phenylpyridine-3-carbothialdehyde?
The IUPAC name of 2-phenylpyridine-3-carbothialdehyde (CID 154490649) is 2-phenylpyridine-3-carbothialdehyde.
What is the SMILES notation for 2-phenylpyridine-3-carbothialdehyde?
The canonical SMILES for 2-phenylpyridine-3-carbothialdehyde is S=Cc1cccnc1-c1ccccc1.
What is the InChIKey of 2-phenylpyridine-3-carbothialdehyde?
The InChIKey is VKSRGPURLQMNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NS/c14-9-11-7-4-8-13-12(11)10-5-2-1-3-6-10/h1-9H.
What are the key properties of 2-phenylpyridine-3-carbothialdehyde?
2-phenylpyridine-3-carbothialdehyde has a molecular weight of 199.28 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpyridine-3-carbothialdehyde is sourced from PubChem (CID 154490649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).