2-benzylpyridine-4-carbothioamide

C13H12N2S — CID 86209470

IUPAC2-benzylpyridine-4-carbothioamide
SMILESNC(=S)c1ccnc(Cc2ccccc2)c1
InChIInChI=1S/C13H12N2S/c14-13(16)11-6-7-15-12(9-11)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,14,16)
InChIKeyFZSUPJZTQDRVCU-UHFFFAOYSA-N
MW228.32 g/mol
LogP2.31
Rot. Bonds3

About 2-benzylpyridine-4-carbothioamide

2-benzylpyridine-4-carbothioamide (PubChem CID 86209470) has the molecular formula C13H12N2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-benzylpyridine-4-carbothioamide.

Molecular Properties

Compound Name2-benzylpyridine-4-carbothioamide
PubChem CID86209470
Molecular FormulaC13H12N2S
Molecular Weight228.32 g/mol
Exact Mass228.07
IUPAC Name2-benzylpyridine-4-carbothioamide
SMILESNC(=S)c1ccnc(Cc2ccccc2)c1
InChIInChI=1S/C13H12N2S/c14-13(16)11-6-7-15-12(9-11)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,14,16)
InChIKeyFZSUPJZTQDRVCU-UHFFFAOYSA-N
XLogP2.31
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethionamide
CID 2761171
Triprolidine
CID 5282443
Anabasine
CID 205586
(+-)-Dimethindene
CID 21855
Pheniramine
CID 4761
Prothionamide
CID 666418
(+-)-Anabasine
CID 2181
5,5'-Dimethyl-2,2'-bipyridyl
CID 15664
Myosmine
CID 442649
Triprolidine Hydrochloride Anhydrous
CID 5702129
5-Ethyl-2-methylpyridine
CID 7728
Anabaseine
CID 18985

Frequently Asked Questions

What is the IUPAC name of 2-benzylpyridine-4-carbothioamide?
The IUPAC name of 2-benzylpyridine-4-carbothioamide (CID 86209470) is 2-benzylpyridine-4-carbothioamide.
What is the SMILES notation for 2-benzylpyridine-4-carbothioamide?
The canonical SMILES for 2-benzylpyridine-4-carbothioamide is NC(=S)c1ccnc(Cc2ccccc2)c1.
What is the InChIKey of 2-benzylpyridine-4-carbothioamide?
The InChIKey is FZSUPJZTQDRVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2S/c14-13(16)11-6-7-15-12(9-11)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,14,16).
What are the key properties of 2-benzylpyridine-4-carbothioamide?
2-benzylpyridine-4-carbothioamide has a molecular weight of 228.32 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylpyridine-4-carbothioamide is sourced from PubChem (CID 86209470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).