2-hydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenecarbothioamide

C18H16N4O2S — CID 171980572

IUPAC2-hydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenecarbothioamide
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=S)c1ccccc1O
InChIInChI=1S/C18H16N4O2S/c1-12-15(18(24)22(21-12)13-7-3-2-4-8-13)11-19-20-17(25)14-9-5-6-10-16(14)23/h2-11,21,23H,1H3,(H,20,25)/b19-11+
InChIKeyXKSNNYUJIUMFLN-YBFXNURJSA-N
MW352.42 g/mol
LogP2.48
Rot. Bonds4

About 2-hydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenecarbothioamide

2-hydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenecarbothioamide (PubChem CID 171980572) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 2-hydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-hydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenecarbothioamide
PubChem CID171980572
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name2-hydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenecarbothioamide
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=S)c1ccccc1O
InChIInChI=1S/C18H16N4O2S/c1-12-15(18(24)22(21-12)13-7-3-2-4-8-13)11-19-20-17(25)14-9-5-6-10-16(14)23/h2-11,21,23H,1H3,(H,20,25)/b19-11+
InChIKeyXKSNNYUJIUMFLN-YBFXNURJSA-N
XLogP2.48
TPSA82.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]naphthalene-1-carboxamide
CID 4124264
4-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide
CID 135579257
5-methyl-4-[[(4-methylphenyl)hydrazinylidene]methyl]-2-phenyl-1H-pyrazol-3-one
CID 136676848
N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 136728788
N-[2-[(2E)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 135615624
N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidenecarbamothioyl]acetamide
CID 5235194
N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidenecarbamothioyl]acetamide
CID 135544702
N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 135536611
N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-9H-xanthene-9-carboxamide
CID 135645911
3-chloro-N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 136918892
2-(2-methoxyphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 1047656
4-[(dimethylhydrazinylidene)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 867753

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenecarbothioamide?
The IUPAC name of 2-hydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenecarbothioamide (CID 171980572) is 2-hydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenecarbothioamide.
What is the SMILES notation for 2-hydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenecarbothioamide?
The canonical SMILES for 2-hydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenecarbothioamide is Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=S)c1ccccc1O.
What is the InChIKey of 2-hydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenecarbothioamide?
The InChIKey is XKSNNYUJIUMFLN-YBFXNURJSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-12-15(18(24)22(21-12)13-7-3-2-4-8-13)11-19-20-17(25)14-9-5-6-10-16(14)23/h2-11,21,23H,1H3,(H,20,25)/b19-11+.
What are the key properties of 2-hydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenecarbothioamide?
2-hydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenecarbothioamide has a molecular weight of 352.42 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenecarbothioamide is sourced from PubChem (CID 171980572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).