3-ethyl-4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-1H-imidazole-2-thione

C15H14N4OS — CID 135619692

IUPAC3-ethyl-4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-1H-imidazole-2-thione
SMILESCCn1c(O)c(/C=C2\C=NN=C2c2ccccc2)[nH]c1=S
InChIInChI=1S/C15H14N4OS/c1-2-19-14(20)12(17-15(19)21)8-11-9-16-18-13(11)10-6-4-3-5-7-10/h3-9,20H,2H2,1H3,(H,17,21)/b11-8+
InChIKeyDYYMHOJTJVQRLV-DHZHZOJOSA-N
MW298.37 g/mol
LogP3.14
Rot. Bonds3

About 3-ethyl-4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-1H-imidazole-2-thione

3-ethyl-4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-1H-imidazole-2-thione (PubChem CID 135619692) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 3-ethyl-4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-ethyl-4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-1H-imidazole-2-thione
PubChem CID135619692
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Name3-ethyl-4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-1H-imidazole-2-thione
SMILESCCn1c(O)c(/C=C2\C=NN=C2c2ccccc2)[nH]c1=S
InChIInChI=1S/C15H14N4OS/c1-2-19-14(20)12(17-15(19)21)8-11-9-16-18-13(11)10-6-4-3-5-7-10/h3-9,20H,2H2,1H3,(H,17,21)/b11-8+
InChIKeyDYYMHOJTJVQRLV-DHZHZOJOSA-N
XLogP3.14
TPSA65.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-[3-(4-chlorophenyl)pyrazol-4-ylidene]methyl]-4-hydroxy-3-(2-methylpropyl)-1H-imidazole-2-thione
CID 135612623
6-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136622105
4-hydroxy-3-(2-methylpropyl)-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione
CID 135492612
3-benzyl-4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione
CID 135490133
6-hydroxy-5-[[3-(4-methoxyphenyl)pyrazol-4-ylidene]methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136612092
3-[4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
CID 135745665
4-hydroxy-3-[(1S)-1-phenylethyl]-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione
CID 136699306
4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-3-propan-2-yl-1,3-thiazole-2-thione
CID 135518500
4-hydroxy-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-dihydroimidazole-2-thione
CID 135782402
2-[4-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
CID 135405692
(2S)-2-[4-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetic acid
CID 137216986
1-butyl-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 3313719

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-1H-imidazole-2-thione?
The IUPAC name of 3-ethyl-4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-1H-imidazole-2-thione (CID 135619692) is 3-ethyl-4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-1H-imidazole-2-thione.
What is the SMILES notation for 3-ethyl-4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-1H-imidazole-2-thione?
The canonical SMILES for 3-ethyl-4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-1H-imidazole-2-thione is CCn1c(O)c(/C=C2\C=NN=C2c2ccccc2)[nH]c1=S.
What is the InChIKey of 3-ethyl-4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-1H-imidazole-2-thione?
The InChIKey is DYYMHOJTJVQRLV-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H14N4OS/c1-2-19-14(20)12(17-15(19)21)8-11-9-16-18-13(11)10-6-4-3-5-7-10/h3-9,20H,2H2,1H3,(H,17,21)/b11-8+.
What are the key properties of 3-ethyl-4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-1H-imidazole-2-thione?
3-ethyl-4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-1H-imidazole-2-thione has a molecular weight of 298.37 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-1H-imidazole-2-thione is sourced from PubChem (CID 135619692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).