5-hydroxy-2-[C-methyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]pyran-4-thione

C20H17NO2S — CID 123542339

IUPAC5-hydroxy-2-[C-methyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]pyran-4-thione
SMILESC/C(=N\Cc1ccc(-c2ccccc2)cc1)c1cc(=S)c(O)co1
InChIInChI=1S/C20H17NO2S/c1-14(19-11-20(24)18(22)13-23-19)21-12-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-11,13,22H,12H2,1H3/b21-14+
InChIKeyIFLNXSIFYNHKBE-KGENOOAVSA-N
MW335.43 g/mol
LogP5.39
Rot. Bonds4

About 5-hydroxy-2-[C-methyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]pyran-4-thione

5-hydroxy-2-[C-methyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]pyran-4-thione (PubChem CID 123542339) has the molecular formula C20H17NO2S and a molecular weight of 335.43 g/mol. Its IUPAC name is 5-hydroxy-2-[C-methyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]pyran-4-thione.

Molecular Properties

Compound Name5-hydroxy-2-[C-methyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]pyran-4-thione
PubChem CID123542339
Molecular FormulaC20H17NO2S
Molecular Weight335.43 g/mol
Exact Mass335.10
IUPAC Name5-hydroxy-2-[C-methyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]pyran-4-thione
SMILESC/C(=N\Cc1ccc(-c2ccccc2)cc1)c1cc(=S)c(O)co1
InChIInChI=1S/C20H17NO2S/c1-14(19-11-20(24)18(22)13-23-19)21-12-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-11,13,22H,12H2,1H3/b21-14+
InChIKeyIFLNXSIFYNHKBE-KGENOOAVSA-N
XLogP5.39
TPSA45.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.43
LogP ≤ 55.39
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

N-benzyl-1-[5-(N-benzyl-C-methylcarbonimidoyl)furan-2-yl]ethanimine
CID 20701710
2-hydroxy-N-[methylamino(phenyl)methyl]-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide
CID 137097188
4-[[4-hydroxy-3-(4-phenylphenyl)phenyl]methyl]-2-(4-phenylphenyl)phenol
CID 121386312
CID 175306290
CID 175306290
N-benzyl-1-naphthalen-2-ylethanimine
CID 2731696
propyl N-benzylethanimidothioate
CID 118312662
(NE)-N-[1-(4-phenylphenyl)propan-2-ylidene]hydroxylamine
CID 15668083
ethyl (2R,4S)-4-[(5-hydroxy-4-oxopyran-2-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate
CID 59608212
N'-[(4-methylphenyl)methyl]-2-phenylethanimidamide
CID 10586033
N-benzyl-2,4-dimethylpentan-3-imine
CID 15160187
5-hydroxy-2-phenylpyran-4-one
CID 77230946
(4-phenylphenyl)methanethiolate
CID 101163476

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[C-methyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]pyran-4-thione?
The IUPAC name of 5-hydroxy-2-[C-methyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]pyran-4-thione (CID 123542339) is 5-hydroxy-2-[C-methyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]pyran-4-thione.
What is the SMILES notation for 5-hydroxy-2-[C-methyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]pyran-4-thione?
The canonical SMILES for 5-hydroxy-2-[C-methyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]pyran-4-thione is C/C(=N\Cc1ccc(-c2ccccc2)cc1)c1cc(=S)c(O)co1.
What is the InChIKey of 5-hydroxy-2-[C-methyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]pyran-4-thione?
The InChIKey is IFLNXSIFYNHKBE-KGENOOAVSA-N. The full InChI is InChI=1S/C20H17NO2S/c1-14(19-11-20(24)18(22)13-23-19)21-12-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-11,13,22H,12H2,1H3/b21-14+.
What are the key properties of 5-hydroxy-2-[C-methyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]pyran-4-thione?
5-hydroxy-2-[C-methyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]pyran-4-thione has a molecular weight of 335.43 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[C-methyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]pyran-4-thione is sourced from PubChem (CID 123542339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).