[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea

C20H20BrN5O3S — CID 168535385

IUPAC[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
SMILESCOc1cc(C=NNC(N)=S)ccc1OCc1c(Br)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H20BrN5O3S/c1-25-15(18(21)19(27)26(25)14-6-4-3-5-7-14)12-29-16-9-8-13(10-17(16)28-2)11-23-24-20(22)30/h3-11H,12H2,1-2H3,(H3,22,24,30)
InChIKeyZROATZLDRWGBLX-UHFFFAOYSA-N
MW490.38 g/mol
LogP2.69
Rot. Bonds7

About [[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea

[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea (PubChem CID 168535385) has the molecular formula C20H20BrN5O3S and a molecular weight of 490.38 g/mol. Its IUPAC name is [[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
PubChem CID168535385
Molecular FormulaC20H20BrN5O3S
Molecular Weight490.38 g/mol
Exact Mass489.05
IUPAC Name[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
SMILESCOc1cc(C=NNC(N)=S)ccc1OCc1c(Br)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H20BrN5O3S/c1-25-15(18(21)19(27)26(25)14-6-4-3-5-7-14)12-29-16-9-8-13(10-17(16)28-2)11-23-24-20(22)30/h3-11H,12H2,1-2H3,(H3,22,24,30)
InChIKeyZROATZLDRWGBLX-UHFFFAOYSA-N
XLogP2.69
TPSA95.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.38
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine
CID 168592485
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 168535793
2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylidene]indene-1,3-dione
CID 4174756
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 803110
[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 7698046
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
CID 57363037
ethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetate
CID 4279032
[[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 168533097
2-amino-4-[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406606
[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 3303163
[5-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 5416169

Frequently Asked Questions

What is the IUPAC name of [[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea?
The IUPAC name of [[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea (CID 168535385) is [[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea is COc1cc(C=NNC(N)=S)ccc1OCc1c(Br)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea?
The InChIKey is ZROATZLDRWGBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O3S/c1-25-15(18(21)19(27)26(25)14-6-4-3-5-7-14)12-29-16-9-8-13(10-17(16)28-2)11-23-24-20(22)30/h3-11H,12H2,1-2H3,(H3,22,24,30).
What are the key properties of [[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea?
[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea has a molecular weight of 490.38 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea is sourced from PubChem (CID 168535385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).