5-methyl-2-phenyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazole-3-thione

C16H14N4S — CID 135432677

IUPAC5-methyl-2-phenyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazole-3-thione
SMILESCc1[nH]n(-c2ccccc2)c(=S)c1/C=N/c1ccccn1
InChIInChI=1S/C16H14N4S/c1-12-14(11-18-15-9-5-6-10-17-15)16(21)20(19-12)13-7-3-2-4-8-13/h2-11,19H,1H3/b18-11+
InChIKeyRYOLQBWREJGKDP-WOJGMQOQSA-N
MW294.38 g/mol
LogP3.99
Rot. Bonds3

About 5-methyl-2-phenyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazole-3-thione

5-methyl-2-phenyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazole-3-thione (PubChem CID 135432677) has the molecular formula C16H14N4S and a molecular weight of 294.38 g/mol. Its IUPAC name is 5-methyl-2-phenyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazole-3-thione.

Molecular Properties

Compound Name5-methyl-2-phenyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazole-3-thione
PubChem CID135432677
Molecular FormulaC16H14N4S
Molecular Weight294.38 g/mol
Exact Mass294.09
IUPAC Name5-methyl-2-phenyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazole-3-thione
SMILESCc1[nH]n(-c2ccccc2)c(=S)c1/C=N/c1ccccn1
InChIInChI=1S/C16H14N4S/c1-12-14(11-18-15-9-5-6-10-17-15)16(21)20(19-12)13-7-3-2-4-8-13/h2-11,19H,1H3/b18-11+
InChIKeyRYOLQBWREJGKDP-WOJGMQOQSA-N
XLogP3.99
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-Phenyl-3-(2-pyridyl)thiourea
CID 701009
N-(2-Methylphenyl)-N'-(2-pyridinyl)thiourea
CID 686648
1-(3-Methylphenyl)-3-(2-pyridinyl)thiourea
CID 2730970
N-(2,4-difluorophenyl)-N'-(3-methyl-2-pyridinyl)thiourea
CID 971985
N-ethyl-6-hydrazinyl-N-phenylpyridine-3-sulfonamide
CID 2095679
4-Phenyl-5-pyridin-4-yl-4H-(1,2,4)triazole-3-thiol
CID 686249
4-(Dimethylamino)benzaldehyde 2-pyridinylhydrazone
CID 5932401
1-(2-Pyridinyl)ethanone 2-pyridinylhydrazone
CID 9569351
2-(Phenylazo)pyridine
CID 4313470
Paphy
CID 5370890
2-(3,6-dimethyl-2-pyrazinyl)-2-methyl-N-phenylhydrazinecarbothioamide
CID 852690
1-(4-Anilinophenyl)-3-pyridin-2-ylthiourea
CID 941921

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-phenyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazole-3-thione?
The IUPAC name of 5-methyl-2-phenyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazole-3-thione (CID 135432677) is 5-methyl-2-phenyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazole-3-thione.
What is the SMILES notation for 5-methyl-2-phenyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazole-3-thione?
The canonical SMILES for 5-methyl-2-phenyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazole-3-thione is Cc1[nH]n(-c2ccccc2)c(=S)c1/C=N/c1ccccn1.
What is the InChIKey of 5-methyl-2-phenyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazole-3-thione?
The InChIKey is RYOLQBWREJGKDP-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H14N4S/c1-12-14(11-18-15-9-5-6-10-17-15)16(21)20(19-12)13-7-3-2-4-8-13/h2-11,19H,1H3/b18-11+.
What are the key properties of 5-methyl-2-phenyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazole-3-thione?
5-methyl-2-phenyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazole-3-thione has a molecular weight of 294.38 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-phenyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazole-3-thione is sourced from PubChem (CID 135432677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).